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

• ChemBase编号: 607777
• 分子式: C26H29ClN2O4
• 平均质量: 468.97246
• 单一同位素质量: 468.1815851
• SMILES: n1c(c(CN(C(=O)C(CC)CC)CCOC)cc2c1cc1c(c2)OCO1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)C(CC)CC)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C26H29ClN2O4/c1-4-17(5-2)26(30)29(9-10-31-3)15-20-11-19-13-23-24(33-16-32-23)14-22(19)28-25(20)18-7-6-8-21(27)12-18/h6-8,11-14,17H,4-5,9-10,15-16H2,1-3H3
• InChIKey: DFQLAYKBYZROOO-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}-2-ethyl-N-(2-methoxyethyl)butanamide
• IUPAC传统名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-ethyl-N-(2-methoxyethyl)butanamide
• 别名: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-ethyl-N-(2-methoxyethyl)butanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.643704
• LogD (pH = 7.4): 5.6452103
• Log P: 5.6452293
• 摩尔折射率: 127.576 cm^3
• 极化性: 52.529182 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.76
• LOG S: -3.76
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6