N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 483623
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(N2C(C(=O)NCc3cc(c(cc3)C)F)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C22H23FN4O/c1-14-9-10-16(12-18(14)23)13-24-21(28)20-8-5-11-27(20)22-25-15(2)17-6-3-4-7-19(17)26-22/h3-4,6-7,9-10,12,20H,5,8,11,13H2,1-2H3,(H,24,28)
• InChIKey: OFOFHOGYVWKJKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-(3-fluoro-4-methylbenzyl)-1-(4-methyl-2-quinazolinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.572953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.204777
• LogD (pH = 7.4): 4.2359176
• Log P: 4.2363296
• 摩尔折射率: 107.7266 cm^3
• 极化性: 41.481747 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: 4.46
• LOG S: -6.37
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4