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

• ChemBase编号: 834353
• 分子式: C30H33N3O5S
• 平均质量: 547.66512
• 单一同位素质量: 547.21409217
• SMILES: c1(c(CN(C(=O)c2c(cc(cc2)OC)OC)Cc2occc2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)SC)Cc1ccco1
• InChI: InChI=1S/C30H33N3O5S/c1-36-23-7-9-26(28(16-23)37-2)30(35)33(19-24-5-4-14-38-24)18-21-15-20-6-8-25(39-3)17-27(20)31-29(21)32-12-10-22(34)11-13-32/h4-9,14-17,22,34H,10-13,18-19H2,1-3H3
• InChIKey: VEDCHSLNHKOOTR-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}-2,4-dimethoxybenzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2,4-dimethoxybenzamide
• 别名: N-(2-furylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-2,4-dimethoxybenzamide

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): 4.1296
• LogD (pH = 7.4): 4.2694016
• Log P: 4.2715216
• 摩尔折射率: 154.6189 cm^3
• 极化性: 59.654884 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.02
• LOG S: -6.18
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 6