N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-1-carboxamide

• ChemBase编号: 846421
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)c1c2c(ccc1)cccc2)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccc2c1cccc2)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C27H29N3O3/c1-29(2)26-21(16-20-12-13-22(33-4)17-25(20)28-26)18-30(14-15-32-3)27(31)24-11-7-9-19-8-5-6-10-23(19)24/h5-13,16-17H,14-15,18H2,1-4H3
• InChIKey: NBRRRTJYTGSTHL-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)naphthalene-1-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-1-carboxamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-1-naphthamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.085009
• LogD (pH = 7.4): 4.6262093
• Log P: 4.6406975
• 摩尔折射率: 132.1627 cm^3
• 极化性: 52.31923 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: 5.42
• LOG S: -5.1
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5