ethyl 4-{[4-(azepan-1-yl)quinazolin-2-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 370132
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nc(nc2c1cccc2)CN1CCN(C(=O)OCC)CC1)N1CCCCCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc2ccccc2c(n1)N1CCCCCC1
• InChI: InChI=1S/C22H31N5O2/c1-2-29-22(28)27-15-13-25(14-16-27)17-20-23-19-10-6-5-9-18(19)21(24-20)26-11-7-3-4-8-12-26/h5-6,9-10H,2-4,7-8,11-17H2,1H3
• InChIKey: LPOLUTNCROFIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(azepan-1-yl)quinazolin-2-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(azepan-1-yl)quinazolin-2-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[4-(1-azepanyl)-2-quinazolinyl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9204175
• LogD (pH = 7.4): 3.9741778
• Log P: 3.974908
• 摩尔折射率: 115.0325 cm^3
• 极化性: 44.935402 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.51
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3