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

• ChemBase编号: 558247
• 分子式: C27H28N2O6
• 平均质量: 476.52102
• 单一同位素质量: 476.19473663
• SMILES: c1(nc2c(cc1CN(C(=O)C1OCCC1)C1CC1)cc1c(c2)OCO1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2cc3OCOc3cc2cc1CN(C(=O)C1CCCO1)C1CC1)OC
• InChI: InChI=1S/C27H28N2O6/c1-31-19-7-8-22(32-2)20(12-19)26-17(10-16-11-24-25(35-15-34-24)13-21(16)28-26)14-29(18-5-6-18)27(30)23-4-3-9-33-23/h7-8,10-13,18,23H,3-6,9,14-15H2,1-2H3
• InChIKey: DMGMVSGWWKXHSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.876657
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.547708
• LogD (pH = 7.4): 3.5493343
• Log P: 3.549355
• 摩尔折射率: 127.2016 cm^3
• 极化性: 52.399574 Å^3
• 极化表面积: 79.35 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: 7
• 质子供体: 0
• Log P: 3.37
• LOG S: -2.6
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 5