2-[2-(benzyloxy)phenyl]-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one

• ChemBase编号: 544527
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N1(C(=O)Cc2c(OCc3ccccc3)cccc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C20H23NO4/c22-18-13-21(10-11-24-15-18)20(23)12-17-8-4-5-9-19(17)25-14-16-6-2-1-3-7-16/h1-9,18,22H,10-15H2
• InChIKey: SKIUAGQDUJHBDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.96937
• LogD (pH = 7.4): 1.96937
• Log P: 1.9693701
• 摩尔折射率: 95.094 cm^3
• 极化性: 37.11569 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.45
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5