N-[(4-chlorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 326715
• 分子式: C21H20ClFN4O
• 平均质量: 398.8611032
• 单一同位素质量: 398.13096718
• SMILES: c1(N2C(C(=O)NCc3ccc(Cl)cc3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)C1CCCN1c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C21H20ClFN4O/c1-13-17-11-16(23)8-9-18(17)26-21(25-13)27-10-2-3-19(27)20(28)24-12-14-4-6-15(22)7-5-14/h4-9,11,19H,2-3,10,12H2,1H3,(H,24,28)
• InChIKey: LXOHNIJPRMZGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-(4-chlorobenzyl)-1-(6-fluoro-4-methyl-2-quinazolinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.8341875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.322713
• LogD (pH = 7.4): 4.326899
• Log P: 4.326953
• 摩尔折射率: 107.4902 cm^3
• 极化性: 41.588226 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.7
• LOG S: -6.58
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4