2-(2H-1,3-benzodioxol-5-yl)-N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}acetamide

• ChemBase编号: 319862
• 分子式: C23H23ClN4O3
• 平均质量: 438.90672
• 单一同位素质量: 438.1458683
• SMILES: c1(c2c(nc(n1)CNC(=O)Cc1cc3c(OCO3)cc1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C23H23ClN4O3/c24-15-6-7-18-17(11-15)23(26-16-3-1-2-4-16)28-21(27-18)12-25-22(29)10-14-5-8-19-20(9-14)31-13-30-19/h5-9,11,16H,1-4,10,12-13H2,(H,25,29)(H,26,27,28)
• InChIKey: ZRUXBGVXUMQEEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.38265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.4259124
• LogD (pH = 7.4): 4.427193
• Log P: 4.4272137
• 摩尔折射率: 118.4425 cm^3
• 极化性: 46.318985 Å^3
• 极化表面积: 85.37 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: 4.25
• LOG S: -5.96
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6