N-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 501768
• 分子式: C32H34N4O4
• 平均质量: 538.63676
• 单一同位素质量: 538.25800559
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)CCn1nc(cc1C)C)Cc1occc1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)CCn1nc(cc1C)C)Cc1ccco1)c(n2)c1cccc(c1)C)OC
• InChI: InChI=1S/C32H34N4O4/c1-21-8-6-9-24(16-21)31-25(18-27-28(38-4)11-12-29(39-5)32(27)33-31)19-35(20-26-10-7-15-40-26)30(37)13-14-36-23(3)17-22(2)34-36/h6-12,15-18H,13-14,19-20H2,1-5H3
• InChIKey: SZTXJHNMZYZLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
• 别名: N-{[5,8-dimethoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.982095
• LogD (pH = 7.4): 4.9854026
• Log P: 4.985445
• 摩尔折射率: 165.3714 cm^3
• 极化性: 61.509697 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: 5.6
• LOG S: -7.23
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 8