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

• ChemBase编号: 657586
• 分子式: C24H29N3O4S
• 平均质量: 455.56976
• 单一同位素质量: 455.18787742
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1sccc1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cccs1)CC1CCCO1)c(n2)N(C)C)OC
• InChI: InChI=1S/C24H29N3O4S/c1-26(2)23-16(13-18-19(29-3)9-10-20(30-4)22(18)25-23)14-27(15-17-7-5-11-31-17)24(28)21-8-6-12-32-21/h6,8-10,12-13,17H,5,7,11,14-15H2,1-4H3
• InChIKey: FUGZJVSQYZOMIC-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)thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.844303
• LogD (pH = 7.4): 3.8716352
• Log P: 3.8719952
• 摩尔折射率: 126.2768 cm^3
• 极化性: 48.907074 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -3.82
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5