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

• ChemBase编号: 608881
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(c(nc2c(c1)ccc(c2)OC)N(C)C)CN(C(=O)C1OCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCO1)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C21H29N3O4/c1-23(2)20-16(12-15-7-8-17(27-4)13-18(15)22-20)14-24(9-11-26-3)21(25)19-6-5-10-28-19/h7-8,12-13,19H,5-6,9-11,14H2,1-4H3
• InChIKey: AGUVGXLNHBYZQV-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)oxolane-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)oxolane-2-carboxamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.88644
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.684943
• LogD (pH = 7.4): 2.2261882
• Log P: 2.2406783
• 摩尔折射率: 108.7817 cm^3
• 极化性: 42.70672 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: 3.34
• LOG S: -2.05
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5