1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 336606
• 分子式: C23H23F3N4O3S
• 平均质量: 492.5139296
• 单一同位素质量: 492.14429628
• SMILES: c1(N2C(C(=O)NCc3cc(C(F)(F)F)ccc3)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N4O3S/c1-14-18-9-8-17(34(2,32)33)12-19(18)29-22(28-14)30-10-4-7-20(30)21(31)27-13-15-5-3-6-16(11-15)23(24,25)26/h3,5-6,8-9,11-12,20H,4,7,10,13H2,1-2H3,(H,27,31)
• InChIKey: MQSIGUUWFZJNBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-[3-(trifluoromethyl)benzyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.275975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2982574
• LogD (pH = 7.4): 3.2983613
• Log P: 3.2983632
• 摩尔折射率: 122.4463 cm^3
• 极化性: 47.10292 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.84
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4