N-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-N-(prop-2-en-1-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 608310
• Molecular Formular: C21H23ClN2O2
• Molecular Mass: 370.87252
• Monoisotopic Mass: 370.14480567
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N(Cc1c(Cl)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc2CCCCc2n(c1=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN2O2/c1-3-12-24(14-16-9-4-6-10-18(16)22)21(26)17-13-15-8-5-7-11-19(15)23(2)20(17)25/h3-4,6,9-10,13H,1,5,7-8,11-12,14H2,2H3
• InChIKey: YVRKPEHNYQUAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-N-(prop-2-en-1-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-1-methyl-2-oxo-N-(prop-2-en-1-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-allyl-N-(2-chlorobenzyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.96
• LOG S: -5.29
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.4767566
• LogD (pH = 7.4): 3.4767573
• Log P: 3.4767573
• Molar Refractivity: 106.6359 cm^3
• Polarizability: 40.04965 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2