3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 696360
• 分子式: C31H32N4O3S
• 平均质量: 540.67578
• 单一同位素质量: 540.2195119
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(OC)ccc1)Cc1occc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1nc(cc1C)C)Cc1ccco1)c1cccc(c1)OC
• InChI: InChI=1S/C31H32N4O3S/c1-21-15-22(2)35(33-21)13-12-30(36)34(20-27-9-6-14-38-27)19-25-16-23-10-11-28(39-4)18-29(23)32-31(25)24-7-5-8-26(17-24)37-3/h5-11,14-18H,12-13,19-20H2,1-4H3
• InChIKey: OFQDZFRKWAOKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-furylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.253293
• LogD (pH = 7.4): 5.2578535
• Log P: 5.257912
• 摩尔折射率: 166.6259 cm^3
• 极化性: 62.12047 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 5.1
• LOG S: -7.34
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8