1-(3-{[4-(6-ethoxy-4-methylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 316859
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2cc(C(=O)C)ccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H30N4O2/c1-4-31-22-9-10-24-23(16-22)18(2)26-25(27-24)29-12-6-11-28(13-14-29)17-20-7-5-8-21(15-20)19(3)30/h5,7-10,15-16H,4,6,11-14,17H2,1-3H3
• InChIKey: SPKSLZIEVKOKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(6-ethoxy-4-methylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(6-ethoxy-4-methylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[4-(6-ethoxy-4-methyl-2-quinazolinyl)-1,4-diazepan-1-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.695803
• LogD (pH = 7.4): 3.353527
• Log P: 3.7315993
• 摩尔折射率: 124.9093 cm^3
• 极化性: 48.502007 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 4.4
• LOG S: -5.5
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4