N-[(3-fluorophenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 357548
• 分子式: C22H23FN4O3S
• 平均质量: 442.5064232
• 单一同位素质量: 442.14748984
• SMILES: c1(N2C(C(=O)NCc3cc(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)F
• InChI: InChI=1S/C22H23FN4O3S/c1-14-18-9-8-17(31(2,29)30)12-19(18)26-22(25-14)27-10-4-7-20(27)21(28)24-13-15-5-3-6-16(23)11-15/h3,5-6,8-9,11-12,20H,4,7,10,13H2,1-2H3,(H,24,28)
• InChIKey: UDSAKWPETRLMQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.978233
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5631108
• LogD (pH = 7.4): 2.5632153
• Log P: 2.5632167
• 摩尔折射率: 116.689 cm^3
• 极化性: 45.728065 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.98
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4