2-[4-(1,4-diazepan-1-ylmethyl)-2,6-dimethoxyphenoxy]propanoic acid

• ChemBase编号: 555388
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: c1(OC(C(=O)O)C)c(cc(cc1OC)CN1CCCNCC1)OC
• Canonical SMILES: COc1cc(CN2CCNCCC2)cc(c1OC(C(=O)O)C)OC
• InChI: InChI=1S/C17H26N2O5/c1-12(17(20)21)24-16-14(22-2)9-13(10-15(16)23-3)11-19-7-4-5-18-6-8-19/h9-10,12,18H,4-8,11H2,1-3H3,(H,20,21)
• InChIKey: OVXXEWZPZZHGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,4-diazepan-1-ylmethyl)-2,6-dimethoxyphenoxy]propanoic acid
• IUPAC传统名: 2-[4-(1,4-diazepan-1-ylmethyl)-2,6-dimethoxyphenoxy]propanoic acid
• 别名: 2-[4-(1,4-diazepan-1-ylmethyl)-2,6-dimethoxyphenoxy]propanoic acid

理论计算性质

JChem

• Acid pKa: 2.856291
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0749009
• LogD (pH = 7.4): -1.4805635
• Log P: -1.4711124
• 摩尔折射率: 90.1896 cm^3
• 极化性: 35.47699 Å^3
• 极化表面积: 80.26 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: 2
• Log P: 0.69
• LOG S: -4.33
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7