N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide

• ChemBase编号: 563302
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)C1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)C1CCCO1)Cc1cc2cc3OCOc3cc2nc1N(C)C)C
• InChI: InChI=1S/C22H30N4O4/c1-24(2)7-8-26(22(27)18-6-5-9-28-18)13-16-10-15-11-19-20(30-14-29-19)12-17(15)23-21(16)25(3)4/h10-12,18H,5-9,13-14H2,1-4H3
• InChIKey: RGMUECJLJBISSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide
• IUPAC传统名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide
• 别名: N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.896059
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3315098
• LogD (pH = 7.4): 0.97348994
• Log P: 2.0872033
• 摩尔折射率: 115.061 cm^3
• 极化性: 45.329414 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.53
• LOG S: -1.21
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 5