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7-methoxy-N-[3-(pyridin-4-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
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ChemBase ID:
605336
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Molecular Formular:
C19H22N2O3
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Molecular Mass:
326.38958
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Monoisotopic Mass:
326.16304257
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SMILES and InChIs
SMILES:
C1(C(=O)NCCCc2ccncc2)Cc2c(OC1)cc(cc2)OC
Canonical SMILES:
COc1ccc2c(c1)OCC(C2)C(=O)NCCCc1ccncc1
InChI:
InChI=1S/C19H22N2O3/c1-23-17-5-4-15-11-16(13-24-18(15)12-17)19(22)21-8-2-3-14-6-9-20-10-7-14/h4-7,9-10,12,16H,2-3,8,11,13H2,1H3,(H,21,22)
InChIKey:
KGYZCECPHTVJCL-UHFFFAOYSA-N
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Cite this record
CBID:605336 http://www.chembase.cn/molecule-605336.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
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IUPAC name
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7-methoxy-N-[3-(pyridin-4-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
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IUPAC Traditional name
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7-methoxy-N-[3-(pyridin-4-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
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Synonyms
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7-methoxy-N-(3-pyridin-4-ylpropyl)chromane-3-carboxamide
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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)
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Acid pKa
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15.195562
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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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2.0610762
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LogD (pH = 7.4)
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2.176033
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Log P
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2.1777763
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Molar Refractivity
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91.5115 cm3
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Polarizability
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35.584263 Å3
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Polar Surface Area
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60.45 Å2
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Rotatable Bonds
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6
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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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1.86
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LOG S
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-1.87
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Polar Surface Area
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60.45 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent