1-(6-hydroxy-1,4-oxazepan-4-yl)-3-phenoxypropan-1-one

• ChemBase编号: 502886
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: N1(C(=O)CCOc2ccccc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C14H19NO4/c16-12-10-15(7-9-18-11-12)14(17)6-8-19-13-4-2-1-3-5-13/h1-5,12,16H,6-11H2
• InChIKey: LFUVEMPRKZQZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-phenoxypropan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-phenoxypropan-1-one
• 别名: 4-(3-phenoxypropanoyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3221447
• LogD (pH = 7.4): 0.32214463
• Log P: 0.32214472
• 摩尔折射率: 69.9578 cm^3
• 极化性: 27.555517 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.73
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4