N-[2-(2-fluorophenyl)ethyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 354723
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(N2C(C(=O)NCCc3c(F)cccc3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NCCc1ccccc1F
• InChI: InChI=1S/C22H23FN4O/c1-15-17-8-3-5-10-19(17)26-22(25-15)27-14-6-11-20(27)21(28)24-13-12-16-7-2-4-9-18(16)23/h2-5,7-10,20H,6,11-14H2,1H3,(H,24,28)
• InChIKey: WDWIKJGXPIJMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-1-(4-methyl-2-quinazolinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.718021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9800162
• LogD (pH = 7.4): 4.011157
• Log P: 4.0115695
• 摩尔折射率: 107.4404 cm^3
• 极化性: 41.55957 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -6.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5