N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase编号: 587335
• 分子式: C21H24ClN5O2
• 平均质量: 413.90056
• 单一同位素质量: 413.16185271
• SMILES: c1(c2c(nc(n1)CNC(=O)Cc1c(onc1C)C)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C21H24ClN5O2/c1-12-16(13(2)29-27-12)10-20(28)23-11-19-25-18-8-7-14(22)9-17(18)21(26-19)24-15-5-3-4-6-15/h7-9,15H,3-6,10-11H2,1-2H3,(H,23,28)(H,24,25,26)
• InChIKey: OATAHAYIYRSPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• IUPAC传统名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• 别名: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-2-(3,5-dimethyl-4-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.28275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5592253
• LogD (pH = 7.4): 3.5605526
• Log P: 3.5605748
• 摩尔折射率: 113.8588 cm^3
• 极化性: 43.37121 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -6.29
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6