2-(2-chloro-4-fluorophenyl)-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}acetamide

• ChemBase编号: 378218
• 分子式: C22H22ClFN4O
• 平均质量: 412.8876832
• 单一同位素质量: 412.14661724
• SMILES: c1(c2c(nc(n1)CNC(=O)Cc1c(cc(cc1)F)Cl)c(ccc2)C)N1CCCC1
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NCc1nc(N2CCCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H22ClFN4O/c1-14-5-4-6-17-21(14)26-19(27-22(17)28-9-2-3-10-28)13-25-20(29)11-15-7-8-16(24)12-18(15)23/h4-8,12H,2-3,9-11,13H2,1H3,(H,25,29)
• InChIKey: ZSKWVYMLQLDOSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-{[8-methyl-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-{[8-methyl-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.741455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.122042
• LogD (pH = 7.4): 5.1313567
• Log P: 5.131495
• 摩尔折射率: 113.2958 cm^3
• 极化性: 43.434807 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.92
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5