N-cyclopropyl-3-(3-methyl-1H-pyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 669952
• 分子式: C30H34N4O4
• 平均质量: 514.61536
• 单一同位素质量: 514.25800559
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CN(C(=O)CCn1nc(cc1)C)C1CC1)c1c(C)cccc1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)CCn1ccc(n1)C)C1CC1)c(n2)c1ccccc1C
• InChI: InChI=1S/C30H34N4O4/c1-19-8-6-7-9-23(19)28-21(16-24-25(31-28)17-26(36-3)30(38-5)29(24)37-4)18-34(22-10-11-22)27(35)13-15-33-14-12-20(2)32-33/h6-9,12,14,16-17,22H,10-11,13,15,18H2,1-5H3
• InChIKey: ANJHFXYGAFRESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(3-methyl-1H-pyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-cyclopropyl-3-(3-methylpyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}propanamide
• 别名: N-cyclopropyl-3-(3-methyl-1H-pyrazol-1-yl)-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.254043
• LogD (pH = 7.4): 4.3083196
• Log P: 4.309057
• 摩尔折射率: 156.8926 cm^3
• 极化性: 58.754166 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.2
• LOG S: -5.9
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 7