N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 532610
• 分子式: C30H33F3N4O3S
• 平均质量: 586.6682296
• 单一同位素质量: 586.2225466
• SMILES: c1(c(CN(C(=O)c2c(C(F)(F)F)cccc2)CCCN2C(=O)CCC2)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccccc1C(F)(F)F)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C30H33F3N4O3S/c1-41-23-10-9-21-18-22(28(34-26(21)19-23)36-14-16-40-17-15-36)20-37(13-5-12-35-11-4-8-27(35)38)29(39)24-6-2-3-7-25(24)30(31,32)33/h2-3,6-7,9-10,18-19H,4-5,8,11-17,20H2,1H3
• InChIKey: RDEVPVFIAGIQLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)benzamide
• 别名: N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.545788
• LogD (pH = 7.4): 4.6740184
• Log P: 4.6759343
• 摩尔折射率: 156.0639 cm^3
• 极化性: 58.898075 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 5.22
• LOG S: -6.16
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8