N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 476293
• 分子式: C29H32N4O4S
• 平均质量: 532.65378
• 单一同位素质量: 532.21442652
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)N1CCC(CC1)O)Cc1occc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1ccco1)N1CCC(CC1)O
• InChI: InChI=1S/C29H32N4O4S/c1-18-13-25(28(35)30-19(18)2)29(36)33(17-23-5-4-12-37-23)16-21-14-20-6-7-24(38-3)15-26(20)31-27(21)32-10-8-22(34)9-11-32/h4-7,12-15,22,34H,8-11,16-17H2,1-3H3,(H,30,35)
• InChIKey: BDXXZTJKIZENTF-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}-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-furylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8636515
• LogD (pH = 7.4): 3.0033584
• Log P: 3.0055742
• 摩尔折射率: 152.599 cm^3
• 极化性: 58.13052 Å^3
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -5.8
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 6