2-{4-[2-(benzyloxy)ethyl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid

• ChemBase编号: 430548
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(CC(=O)O)CC(CN(CC1)CCOCc1ccccc1)O
• Canonical SMILES: OC1CN(CCOCc2ccccc2)CCN(C1)CC(=O)O
• InChI: InChI=1S/C16H24N2O4/c19-15-10-17(6-7-18(11-15)12-16(20)21)8-9-22-13-14-4-2-1-3-5-14/h1-5,15,19H,6-13H2,(H,20,21)
• InChIKey: ISWLGXQHHRAHPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3749998
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2475917
• LogD (pH = 7.4): -2.173174
• Log P: -2.1714523
• 摩尔折射率: 83.7414 cm^3
• 极化性: 32.899418 Å^3
• 极化表面积: 73.24 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: 6
• 质子供体: 2
• Log P: 0.83
• LOG S: -4.23
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7