N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 860847
• 分子式: C23H28N4O4S
• 平均质量: 456.55782
• 单一同位素质量: 456.1831264
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1scnc1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cncs1)CC1CCCO1)c(n2)N(C)C)OC
• InChI: InChI=1S/C23H28N4O4S/c1-26(2)22-15(10-17-18(29-3)7-8-19(30-4)21(17)25-22)12-27(13-16-6-5-9-31-16)23(28)20-11-24-14-32-20/h7-8,10-11,14,16H,5-6,9,12-13H2,1-4H3
• InChIKey: MHSIPOUUVHSECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7226493
• LogD (pH = 7.4): 2.749986
• Log P: 2.7503462
• 摩尔折射率: 124.3794 cm^3
• 极化性: 48.04641 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.37
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 5