2-(dimethyl-1,2-oxazol-4-yl)-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 658695
• 分子式: C24H24FN5O2
• 平均质量: 433.4780632
• 单一同位素质量: 433.19140325
• SMILES: c1(c(onc1C)C)CC(=O)NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H24FN5O2/c1-14-7-6-9-18-23(14)28-21(13-26-22(31)11-19-15(2)30-32-16(19)3)29-24(18)27-12-17-8-4-5-10-20(17)25/h4-10H,11-13H2,1-3H3,(H,26,31)(H,27,28,29)
• InChIKey: PSDCDEBGXCNXNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.339419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.081317
• LogD (pH = 7.4): 4.0925927
• Log P: 4.092743
• 摩尔折射率: 122.511 cm^3
• 极化性: 45.8684 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -6.72
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7