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propan-2-yl 7-(2-chlorobenzamido)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
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ChemBase ID:
450062
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Molecular Formular:
C20H21ClN2O3
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Molecular Mass:
372.84534
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Monoisotopic Mass:
372.12407022
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SMILES and InChIs
SMILES:
C(=O)(N1Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2)OC(C)C
Canonical SMILES:
CC(OC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl)C
InChI:
InChI=1S/C20H21ClN2O3/c1-13(2)26-20(25)23-10-9-14-7-8-16(11-15(14)12-23)22-19(24)17-5-3-4-6-18(17)21/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,24)
InChIKey:
QRUOLHACMRXNOE-UHFFFAOYSA-N
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Cite this record
CBID:450062 http://www.chembase.cn/molecule-450062.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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propan-2-yl 7-(2-chlorobenzamido)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
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IUPAC Traditional name
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isopropyl 7-(2-chlorobenzamido)-3,4-dihydro-1H-isoquinoline-2-carboxylate
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Synonyms
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isopropyl 7-[(2-chlorobenzoyl)amino]-3,4-dihydroisoquinoline-2(1H)-carboxylate
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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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13.197601
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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4.270029
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LogD (pH = 7.4)
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4.2700286
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Log P
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4.270029
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Molar Refractivity
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103.3108 cm3
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Polarizability
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38.88772 Å3
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Polar Surface Area
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58.64 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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3.17
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LOG S
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-4.63
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Polar Surface Area
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58.64 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent