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

• ChemBase编号: 479743
• 分子式: C28H28ClN3O3S
• 平均质量: 522.05822
• 单一同位素质量: 521.15399045
• SMILES: c1(c(CN(C(=O)c2cc(Cl)ccc2)Cc2occc2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc(c1)Cl)Cc1ccco1)N1CCC(CC1)O
• InChI: InChI=1S/C28H28ClN3O3S/c1-36-25-8-7-19-14-21(27(30-26(19)16-25)31-11-9-23(33)10-12-31)17-32(18-24-6-3-13-35-24)28(34)20-4-2-5-22(29)15-20/h2-8,13-16,23,33H,9-12,17-18H2,1H3
• InChIKey: CULQYUMDKCOZAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0489874
• LogD (pH = 7.4): 5.188789
• Log P: 5.1909084
• 摩尔折射率: 146.4973 cm^3
• 极化性: 56.481407 Å^3
• 极化表面积: 69.81 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: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -7.79
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6