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

• ChemBase编号: 487728
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: n1c(c(CN(C(=O)Cn2nc(cc2)C)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)Cn1ccc(n1)C)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C28H30N4O4/c1-19-7-4-5-8-23(19)28-22(13-21-14-25-26(36-18-35-25)15-24(21)29-28)16-31(10-6-12-34-3)27(33)17-32-11-9-20(2)30-32/h4-5,7-9,11,13-15H,6,10,12,16-18H2,1-3H3
• InChIKey: IJKGPEYODKFFSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.708221
• LogD (pH = 7.4): 3.7156165
• Log P: 3.7157114
• 摩尔折射率: 147.2682 cm^3
• 极化性: 55.074783 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.82
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 8