N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 438555
• 分子式: C31H32N4O4
• 平均质量: 524.61018
• 单一同位素质量: 524.24235552
• SMILES: c1(nc2c(cc1CN(C(=O)CCn1nc(cc1)C)Cc1occc1)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2c(cc1CN(C(=O)CCn1ccc(n1)C)Cc1ccco1)cccc2C)OC
• InChI: InChI=1S/C31H32N4O4/c1-21-7-5-8-23-17-24(31(32-30(21)23)27-18-25(37-3)10-11-28(27)38-4)19-34(20-26-9-6-16-39-26)29(36)13-15-35-14-12-22(2)33-35/h5-12,14,16-18H,13,15,19-20H2,1-4H3
• InChIKey: XXUFVMKLKAOMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7840586
• LogD (pH = 7.4): 4.7858605
• Log P: 4.785884
• 摩尔折射率: 160.2217 cm^3
• 极化性: 59.743702 Å^3
• 极化表面积: 82.62 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: 4.26
• LOG S: -6.65
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 8