N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-2-carboxamide

• ChemBase ID: 841750
• Molecular Formular: C27H28ClN3O4
• Molecular Mass: 493.98192
• Monoisotopic Mass: 493.17683407
• SMILES: N(C(=O)c1nc2c(cc1)cccc2)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1ccc2c(n1)cccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H28ClN3O4/c1-18(28)17-35-25-15-19(10-13-24(25)34-2)16-31(23-9-5-6-14-29-26(23)32)27(33)22-12-11-20-7-3-4-8-21(20)30-22/h3-4,7-8,10-13,15,23H,1,5-6,9,14,16-17H2,2H3,(H,29,32)/t23-/m0/s1
• InChIKey: RTBKSTNCWDWBSI-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-2-carboxamide
• IUPAC Traditional name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-2-carboxamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.484967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.148922
• LogD (pH = 7.4): 4.148926
• Log P: 4.148926
• Molar Refractivity: 134.5878 cm^3
• Polarizability: 53.04843 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.45
• LOG S: -5.22
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7