N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 702034
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)CC)CCOC
• Canonical SMILES: COCCN(C(=O)CC)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C19H27N3O3/c1-6-18(23)22(9-10-24-4)13-15-11-14-7-8-16(25-5)12-17(14)20-19(15)21(2)3/h7-8,11-12H,6,9-10,13H2,1-5H3
• InChIKey: PFSNKGTYBRPWMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)propanamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9418392
• LogD (pH = 7.4): 2.4830916
• Log P: 2.497582
• 摩尔折射率: 99.6689 cm^3
• 极化性: 39.0616 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -1.97
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4