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

• ChemBase编号: 541669
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: n1c(c(CN(C(=O)C(C)C)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)C(C)C)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C26H30N2O4/c1-17(2)26(29)28(10-7-11-30-4)15-20-12-19-13-23-24(32-16-31-23)14-22(19)27-25(20)21-9-6-5-8-18(21)3/h5-6,8-9,12-14,17H,7,10-11,15-16H2,1-4H3
• InChIKey: KCOQMEKURWMQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-2-methyl-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}propanamide
• IUPAC传统名: N-(3-methoxypropyl)-2-methyl-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}propanamide
• 别名: N-(3-methoxypropyl)-2-methyl-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): 4.7188234
• LogD (pH = 7.4): 4.7253447
• Log P: 4.7254286
• 摩尔折射率: 123.4758 cm^3
• 极化性: 50.615948 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: 4.43
• LOG S: -3.9
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6