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

• ChemBase编号: 674044
• 分子式: C29H29N3O5S
• 平均质量: 531.62266
• 单一同位素质量: 531.18279204
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)Cc2occc2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc2c(c1)OCO2)Cc1ccco1)N1CCC(CC1)O
• InChI: InChI=1S/C29H29N3O5S/c1-38-24-6-4-19-13-21(28(30-25(19)15-24)31-10-8-22(33)9-11-31)16-32(17-23-3-2-12-35-23)29(34)20-5-7-26-27(14-20)37-18-36-26/h2-7,12-15,22,33H,8-11,16-18H2,1H3
• InChIKey: OHLQVHMNYQXTNW-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}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(2-furylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-1,3-benzodioxole-5-carboxamide

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): 4.068176
• LogD (pH = 7.4): 4.207978
• Log P: 4.2100973
• 摩尔折射率: 147.4594 cm^3
• 极化性: 57.08321 Å^3
• 极化表面积: 88.27 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: 6
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.5
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 6