2-(2H-1,3-benzodioxol-5-yloxy)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one

• ChemBase编号: 787458
• 分子式: C14H17NO6
• 平均质量: 295.28788
• 单一同位素质量: 295.10558727
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H17NO6/c16-10-6-15(3-4-18-7-10)14(17)8-19-11-1-2-12-13(5-11)21-9-20-12/h1-2,5,10,16H,3-4,6-9H2
• InChIKey: NINQNRUNXRTACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
• 别名: 4-[(1,3-benzodioxol-5-yloxy)acetyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.077379
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29163456
• LogD (pH = 7.4): -0.29163465
• Log P: -0.29163456
• 摩尔折射率: 71.0253 cm^3
• 极化性: 28.277615 Å^3
• 极化表面积: 77.46 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: -0.01
• LOG S: -1.34
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 3