4-(2-phenylquinazolin-4-yl)-1,4-oxazepan-6-ol

• ChemBase编号: 460390
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(nc(nc2c1cccc2)c1ccccc1)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)c1nc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C19H19N3O2/c23-15-12-22(10-11-24-13-15)19-16-8-4-5-9-17(16)20-18(21-19)14-6-2-1-3-7-14/h1-9,15,23H,10-13H2
• InChIKey: DKFQDFWOIGVNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenylquinazolin-4-yl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2-phenylquinazolin-4-yl)-1,4-oxazepan-6-ol
• 别名: 4-(2-phenylquinazolin-4-yl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.081297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5951095
• LogD (pH = 7.4): 3.689648
• Log P: 3.6909986
• 摩尔折射率: 103.9907 cm^3
• 极化性: 37.275536 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.89
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2