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

• ChemBase编号: 669252
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)C(C)C)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C(C)C)CC1CCCO1)c(n2)N(C)C)OC
• InChI: InChI=1S/C23H33N3O4/c1-15(2)23(27)26(14-17-8-7-11-30-17)13-16-12-18-19(28-5)9-10-20(29-6)21(18)24-22(16)25(3)4/h9-10,12,15,17H,7-8,11,13-14H2,1-6H3
• InChIKey: HTPKJFGSDNIZMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3207643
• LogD (pH = 7.4): 3.3481014
• Log P: 3.3484616
• 摩尔折射率: 117.9178 cm^3
• 极化性: 46.38171 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: 4.29
• LOG S: -3.73
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4