N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 396682
• 分子式: C23H23ClN2O4
• 平均质量: 426.89272
• 单一同位素质量: 426.13463491
• SMILES: n1c(c(CN(C(=O)CC)CCOC)cc2c1cc1c(c2)OCO1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)CC)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C23H23ClN2O4/c1-3-22(27)26(7-8-28-2)13-17-9-16-11-20-21(30-14-29-20)12-19(16)25-23(17)15-5-4-6-18(24)10-15/h4-6,9-12H,3,7-8,13-14H2,1-2H3
• InChIKey: MWKIKZZYMXXPHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)propanamide
• 别名: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2115803
• LogD (pH = 7.4): 4.2130866
• Log P: 4.2131057
• 摩尔折射率: 113.7995 cm^3
• 极化性: 46.998974 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -3.34
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5