2-{4-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]phenyl}acetic acid

• ChemBase编号: 823238
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: N1(CC(O)COCC1)Cc1ccc(CC(=O)O)cc1
• Canonical SMILES: OC1COCCN(C1)Cc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C14H19NO4/c16-13-9-15(5-6-19-10-13)8-12-3-1-11(2-4-12)7-14(17)18/h1-4,13,16H,5-10H2,(H,17,18)
• InChIKey: GPZQSEBILHMAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]phenyl}acetic acid
• IUPAC传统名: {4-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]phenyl}acetic acid
• 别名: {4-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.024217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.016804
• LogD (pH = 7.4): -2.0799835
• Log P: -2.011003
• 摩尔折射率: 70.9453 cm^3
• 极化性: 27.695717 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -3.93
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4