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

• ChemBase编号: 741586
• 分子式: C26H28N4O3S2
• 平均质量: 508.65552
• 单一同位素质量: 508.16028278
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)N1CCC(CC1)O)Cc1occc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1csc(n1)C)Cc1ccco1)N1CCC(CC1)O
• InChI: InChI=1S/C26H28N4O3S2/c1-17-27-24(16-35-17)26(32)30(15-21-4-3-11-33-21)14-19-12-18-5-6-22(34-2)13-23(18)28-25(19)29-9-7-20(31)8-10-29/h3-6,11-13,16,20,31H,7-10,14-15H2,1-2H3
• InChIKey: XGJMUDMRULJULA-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-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-(2-furylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

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): 3.612649
• LogD (pH = 7.4): 3.752452
• Log P: 3.7545717
• 摩尔折射率: 140.9696 cm^3
• 极化性: 54.172657 Å^3
• 极化表面积: 82.7 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: 1
• Log P: 3.0
• LOG S: -6.3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6