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

• ChemBase编号: 562700
• 分子式: C29H31N3O4S
• 平均质量: 517.63914
• 单一同位素质量: 517.20352749
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)OC)Cc2occc2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)SC)Cc1ccco1
• InChI: InChI=1S/C29H31N3O4S/c1-35-24-8-5-20(6-9-24)29(34)32(19-25-4-3-15-36-25)18-22-16-21-7-10-26(37-2)17-27(21)30-28(22)31-13-11-23(33)12-14-31/h3-10,15-17,23,33H,11-14,18-19H2,1-2H3
• InChIKey: YTMMOAQPYLDNOI-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}-4-methoxybenzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-4-methoxybenzamide
• 别名: N-(2-furylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-4-methoxybenzamide

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): 4.287271
• LogD (pH = 7.4): 4.427073
• Log P: 4.4291925
• 摩尔折射率: 148.1557 cm^3
• 极化性: 57.135612 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -7.55
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6