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

• ChemBase编号: 746988
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)c1cocc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccoc1)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C21H25N3O4/c1-23(2)20-17(11-15-5-6-18(27-4)12-19(15)22-20)13-24(8-10-26-3)21(25)16-7-9-28-14-16/h5-7,9,11-12,14H,8,10,13H2,1-4H3
• InChIKey: XJXGLAFEPDSYEP-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)furan-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)furan-3-carboxamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2357779
• LogD (pH = 7.4): 2.7769783
• Log P: 2.7914662
• 摩尔折射率: 108.2259 cm^3
• 极化性: 41.62244 Å^3
• 极化表面积: 68.04 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: 3.42
• LOG S: -2.54
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5