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

• ChemBase编号: 773582
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN(CC(=O)NC)C)c1ccc(cc1)Cl
• Canonical SMILES: CNC(=O)CN(Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H20ClN3O3/c1-23-20(26)11-25(2)10-15-7-14-8-18-19(28-12-27-18)9-17(14)24-21(15)13-3-5-16(22)6-4-13/h3-9H,10-12H2,1-2H3,(H,23,26)
• InChIKey: NQCQHULPOOPNNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1159832
• LogD (pH = 7.4): 2.7992308
• Log P: 3.2273679
• 摩尔折射率: 106.6614 cm^3
• 极化性: 44.15509 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.18
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5