N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 332359
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: n1c(c(CN(C(=O)C2CCCCC2)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)C1CCCCC1)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C29H34N2O4/c1-20-9-6-7-12-24(20)28-23(15-22-16-26-27(35-19-34-26)17-25(22)30-28)18-31(13-8-14-33-2)29(32)21-10-4-3-5-11-21/h6-7,9,12,15-17,21H,3-5,8,10-11,13-14,18-19H2,1-2H3
• InChIKey: WTKJWNUKQJEEQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.588803
• LogD (pH = 7.4): 5.595325
• Log P: 5.5954084
• 摩尔折射率: 135.4766 cm^3
• 极化性: 55.415775 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: 5.62
• LOG S: -4.92
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7