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

• ChemBase编号: 562467
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: n1c(c(CN(C(=O)CC)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)CC)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C25H28N2O4/c1-4-24(28)27(10-7-11-29-3)15-19-12-18-13-22-23(31-16-30-22)14-21(18)26-25(19)20-9-6-5-8-17(20)2/h5-6,8-9,12-14H,4,7,10-11,15-16H2,1-3H3
• InChIKey: VPHPVMVSBAEAOS-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}propanamide
• IUPAC传统名: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}propanamide
• 别名: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.175837
• LogD (pH = 7.4): 4.1823583
• Log P: 4.182442
• 摩尔折射率: 118.9013 cm^3
• 极化性: 48.770397 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.58
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6