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3-[(3-chlorophenyl)methyl]-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
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ChemBase ID:
360193
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Molecular Formular:
C21H21ClN2O3
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Molecular Mass:
384.85604
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Monoisotopic Mass:
384.12407022
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SMILES and InChIs
SMILES:
C1(ON=C(C1)Cc1cc(Cl)ccc1)C(=O)NCC1c2c(CCO1)cccc2
Canonical SMILES:
Clc1cccc(c1)CC1=NOC(C1)C(=O)NCC1OCCc2c1cccc2
InChI:
InChI=1S/C21H21ClN2O3/c22-16-6-3-4-14(10-16)11-17-12-19(27-24-17)21(25)23-13-20-18-7-2-1-5-15(18)8-9-26-20/h1-7,10,19-20H,8-9,11-13H2,(H,23,25)
InChIKey:
KNALAJFGAUDHDE-UHFFFAOYSA-N
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Cite this record
CBID:360193 http://www.chembase.cn/molecule-360193.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(3-chlorophenyl)methyl]-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
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IUPAC Traditional name
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3-[(3-chlorophenyl)methyl]-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
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Synonyms
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3-(3-chlorobenzyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,5-dihydro-5-isoxazolecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.136355
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.7517414
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LogD (pH = 7.4)
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3.75424
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Log P
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3.7542727
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Molar Refractivity
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103.3505 cm3
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Polarizability
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40.148914 Å3
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Polar Surface Area
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59.92 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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4.51
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LOG S
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-4.84
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Polar Surface Area
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59.92 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent