1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(quinazolin-4-yloxy)ethan-1-one

• ChemBase编号: 508895
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: N1(C(=O)COc2c3c(ncn2)cccc3)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C15H17N3O4/c19-11-7-18(5-6-21-8-11)14(20)9-22-15-12-3-1-2-4-13(12)16-10-17-15/h1-4,10-11,19H,5-9H2
• InChIKey: TVDABWYVUSUCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(quinazolin-4-yloxy)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(quinazolin-4-yloxy)ethanone
• 别名: 4-[(quinazolin-4-yloxy)acetyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.077157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1310369
• LogD (pH = 7.4): 0.1314015
• Log P: 0.13140623
• 摩尔折射率: 78.3144 cm^3
• 极化性: 31.433289 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.69
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 3