N-(2-methoxyethyl)-2-methyl-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 628761
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)cc(cc2)C)N1CCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)C)Cc1cc2cc(C)ccc2nc1N1CCCC1
• InChI: InChI=1S/C23H28N4O2S/c1-16-6-7-20-18(12-16)13-19(22(25-20)26-8-4-5-9-26)14-27(10-11-29-3)23(28)21-15-30-17(2)24-21/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3
• InChIKey: BYTJQFAPRZMEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-methyl-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-N-{[6-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-2-methyl-N-{[6-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5270848
• LogD (pH = 7.4): 3.8884277
• Log P: 3.8958185
• 摩尔折射率: 121.1086 cm^3
• 极化性: 46.502754 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.83
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6