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

• ChemBase编号: 558811
• 分子式: C27H29ClN2O4
• 平均质量: 480.98316
• 单一同位素质量: 480.1815851
• SMILES: n1c(c(CN(C(=O)CC2CCCC2)CCOC)cc2c1cc1c(c2)OCO1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)CC1CCCC1)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C27H29ClN2O4/c1-32-10-9-30(26(31)11-18-5-2-3-6-18)16-21-12-20-14-24-25(34-17-33-24)15-23(20)29-27(21)19-7-4-8-22(28)13-19/h4,7-8,12-15,18H,2-3,5-6,9-11,16-17H2,1H3
• InChIKey: QQYNOVCIQONOBM-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-cyclopentyl-N-(2-methoxyethyl)acetamide
• IUPAC传统名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-cyclopentyl-N-(2-methoxyethyl)acetamide
• 别名: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-cyclopentyl-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.3685794
• LogD (pH = 7.4): 5.3700857
• Log P: 5.370105
• 摩尔折射率: 130.3489 cm^3
• 极化性: 53.64058 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.96
• LOG S: -5.25
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7