4-(benzyloxy)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]butan-1-one

• ChemBase编号: 847112
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(C(=O)CCCOCc2ccccc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCCOCc1ccccc1
• InChI: InChI=1S/C17H25NO4/c19-12-16-11-18(8-10-22-14-16)17(20)7-4-9-21-13-15-5-2-1-3-6-15/h1-3,5-6,16,19H,4,7-14H2
• InChIKey: MHOCPVBVKYMXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]butan-1-one
• IUPAC传统名: 4-(benzyloxy)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]butan-1-one
• 别名: {4-[4-(benzyloxy)butanoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63827246
• LogD (pH = 7.4): 0.6382727
• Log P: 0.6382727
• 摩尔折射率: 84.7039 cm^3
• 极化性: 33.07416 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.44
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7