2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}acetamide

• ChemBase编号: 415252
• 分子式: C31H35N3O5S
• 平均质量: 561.6917
• 单一同位素质量: 561.22974224
• SMILES: c1(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)Cc2occc2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1CC(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)SC)Cc1ccco1)OC
• InChI: InChI=1S/C31H35N3O5S/c1-37-25-7-9-29(38-2)22(16-25)17-30(36)34(20-26-5-4-14-39-26)19-23-15-21-6-8-27(40-3)18-28(21)32-31(23)33-12-10-24(35)11-13-33/h4-9,14-16,18,24,35H,10-13,17,19-20H2,1-3H3
• InChIKey: PPTQWPKUDDKJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-(2-furylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.1097445
• LogD (pH = 7.4): 4.2495666
• Log P: 4.2516866
• 摩尔折射率: 158.6703 cm^3
• 极化性: 61.709984 Å^3
• 极化表面积: 88.27 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: 6
• 质子供体: 1
• Log P: 3.95
• LOG S: -6.78
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 7