1-(6-methoxy-4-methylquinazolin-2-yl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 518509
• 分子式: C21H21F3N4O3
• 平均质量: 434.4116496
• 单一同位素质量: 434.15657521
• SMILES: c1(N2C(C(=O)NC(C(F)(F)F)c3occc3)CCC2)nc(c2c(n1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C21H21F3N4O3/c1-12-14-11-13(30-2)7-8-15(14)26-20(25-12)28-9-3-5-16(28)19(29)27-18(21(22,23)24)17-6-4-10-31-17/h4,6-8,10-11,16,18H,3,5,9H2,1-2H3,(H,27,29)
• InChIKey: XXXNWRBKJDRZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-4-methylquinazolin-2-yl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-methoxy-4-methylquinazolin-2-yl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: 1-(6-methoxy-4-methyl-2-quinazolinyl)-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]prolinamide

理论计算性质

JChem

• Acid pKa: 8.76442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.461798
• LogD (pH = 7.4): 3.480929
• Log P: 3.497645
• 摩尔折射率: 106.4434 cm^3
• 极化性: 40.56114 Å^3
• 极化表面积: 80.49 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: 4.45
• LOG S: -5.78
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4