N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 378405
• 分子式: C31H35N3O4S
• 平均质量: 545.6923
• 单一同位素质量: 545.23482762
• SMILES: c1(c(CN(C(=O)CCc2c(OC)cccc2)Cc2occc2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)SC)Cc1ccco1
• InChI: InChI=1S/C31H35N3O4S/c1-37-29-8-4-3-6-22(29)10-12-30(36)34(21-26-7-5-17-38-26)20-24-18-23-9-11-27(39-2)19-28(23)32-31(24)33-15-13-25(35)14-16-33/h3-9,11,17-19,25,35H,10,12-16,20-21H2,1-2H3
• InChIKey: MHFPPQWPSMOSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-3-(2-methoxyphenyl)propanamide
• 别名: N-(2-furylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.711984
• LogD (pH = 7.4): 4.8518066
• Log P: 4.8539267
• 摩尔折射率: 156.8081 cm^3
• 极化性: 61.04125 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -7.08
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8