N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide

• ChemBase编号: 736735
• 分子式: C28H34FN3O5
• 平均质量: 511.5850632
• 单一同位素质量: 511.24824942
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)C1OCCC1)CCc1ccc(F)cc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)C1CCCO1)CCc1ccc(cc1)F)c(n2)N(C)C
• InChI: InChI=1S/C28H34FN3O5/c1-31(2)27-19(15-21-22(30-27)16-24(34-3)26(36-5)25(21)35-4)17-32(28(33)23-7-6-14-37-23)13-12-18-8-10-20(29)11-9-18/h8-11,15-16,23H,6-7,12-14,17H2,1-5H3
• InChIKey: XIRNNZVTONFOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]oxolane-2-carboxamide
• 别名: N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.904997
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8903272
• LogD (pH = 7.4): 4.0253386
• Log P: 4.1281476
• 摩尔折射率: 140.2486 cm^3
• 极化性: 54.46894 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.07
• LOG S: -5.15
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 6