2-(2-{[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 859487
• 分子式: C16H24N2O5
• 平均质量: 324.37216
• 单一同位素质量: 324.16852188
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CC(CN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC(C1)O)Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C16H24N2O5/c19-8-7-17-5-6-18(11-14(20)10-17)9-13-3-1-2-4-15(13)23-12-16(21)22/h1-4,14,19-20H,5-12H2,(H,21,22)
• InChIKey: XVPGAUVRRVCDPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2634728
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.0056047
• LogD (pH = 7.4): -2.9934428
• Log P: -2.9793117
• 摩尔折射率: 85.4534 cm^3
• 极化性: 33.531136 Å^3
• 极化表面积: 93.47 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: 7
• 质子供体: 3
• Log P: -0.27
• LOG S: -3.4
• 极化表面积: 93.47 Å^2
• 可自由旋转的化学键: 7