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

• ChemBase编号: 689356
• 分子式: C32H30N4O4
• 平均质量: 534.605
• 单一同位素质量: 534.22670546
• SMILES: n1c(c(CN(C(=O)c2ccc(n3nccc3)cc2)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)c1ccc(cc1)n1cccn1)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C32H30N4O4/c1-22-7-3-4-8-27(22)31-25(17-24-18-29-30(40-21-39-29)19-28(24)34-31)20-35(14-6-16-38-2)32(37)23-9-11-26(12-10-23)36-15-5-13-33-36/h3-5,7-13,15,17-19H,6,14,16,20-21H2,1-2H3
• InChIKey: LBHZXPGYFLCFIU-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}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-4-(pyrazol-1-yl)benzamide
• 别名: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.415238
• LogD (pH = 7.4): 5.421815
• Log P: 5.4218993
• 摩尔折射率: 153.3066 cm^3
• 极化性: 61.55377 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: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.79
• LOG S: -7.5
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 8