N-(4-{[4-(6-ethoxy-4-methylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 495598
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C25H31N5O2/c1-4-32-22-10-11-24-23(16-22)18(2)26-25(28-24)30-13-5-12-29(14-15-30)17-20-6-8-21(9-7-20)27-19(3)31/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,27,31)
• InChIKey: AAZANXGLTHWMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(6-ethoxy-4-methylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(6-ethoxy-4-methylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(6-ethoxy-4-methyl-2-quinazolinyl)-1,4-diazepan-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.53988135
• LogD (pH = 7.4): 2.2964187
• Log P: 3.411662
• 摩尔折射率: 129.3695 cm^3
• 极化性: 49.635876 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 3.98
• LOG S: -6.3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4