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

• ChemBase编号: 567955
• 分子式: C25H31N3O4S
• 平均质量: 469.59634
• 单一同位素质量: 469.20352749
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1c(ccs1)C)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1sccc1C)CC1CCCO1)c(n2)N(C)C)OC
• InChI: InChI=1S/C25H31N3O4S/c1-16-10-12-33-23(16)25(29)28(15-18-7-6-11-32-18)14-17-13-19-20(30-4)8-9-21(31-5)22(19)26-24(17)27(2)3/h8-10,12-13,18H,6-7,11,14-15H2,1-5H3
• InChIKey: RQFCCCATQNKDAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-3-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): 4.357724
• LogD (pH = 7.4): 4.3850565
• Log P: 4.3854165
• 摩尔折射率: 131.318 cm^3
• 极化性: 50.66328 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: 5.38
• LOG S: -4.66
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5