N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 618262
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N1CCCC1)CC1OCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1csc(n1)C)CC1CCCO1)N1CCCC1
• InChI: InChI=1S/C25H30N4O3S/c1-17-26-23(16-33-17)25(30)29(15-21-6-5-11-32-21)14-19-12-18-7-8-20(31-2)13-22(18)27-24(19)28-9-3-4-10-28/h7-8,12-13,16,21H,3-6,9-11,14-15H2,1-2H3
• InChIKey: GKHFKKOEVFGKAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[7-methoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-2-methyl-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1809618
• LogD (pH = 7.4): 3.6778717
• Log P: 3.6902905
• 摩尔折射率: 129.7418 cm^3
• 极化性: 50.215374 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.65
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6