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

• ChemBase编号: 322701
• 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)CC2CCCC2)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)CC1CCCC1)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C29H34N2O4/c1-20-8-3-6-11-24(20)29-23(15-22-16-26-27(35-19-34-26)17-25(22)30-29)18-31(12-7-13-33-2)28(32)14-21-9-4-5-10-21/h3,6,8,11,15-17,21H,4-5,7,9-10,12-14,18-19H2,1-2H3
• InChIKey: NJYHUFZOYAQGSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.332836
• LogD (pH = 7.4): 5.3393574
• Log P: 5.3394413
• 摩尔折射率: 135.4507 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: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.68
• LOG S: -5.61
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8