2-[2-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)amino}methyl)phenoxy]propanoic acid

• ChemBase编号: 353472
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(nnc(o1)CC)CN(Cc1c(OC(C(=O)O)C)cccc1)C
• Canonical SMILES: CCc1nnc(o1)CN(Cc1ccccc1OC(C(=O)O)C)C
• InChI: InChI=1S/C16H21N3O4/c1-4-14-17-18-15(23-14)10-19(3)9-12-7-5-6-8-13(12)22-11(2)16(20)21/h5-8,11H,4,9-10H2,1-3H3,(H,20,21)
• InChIKey: WZCMXKGKPSNPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)amino}methyl)phenoxy]propanoic acid
• IUPAC传统名: 2-[2-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)amino}methyl)phenoxy]propanoic acid
• 别名: 2-(2-{[[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](methyl)amino]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7192998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81599873
• LogD (pH = 7.4): -1.850375
• Log P: -0.7446747
• 摩尔折射率: 85.5752 cm^3
• 极化性: 32.442986 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.17
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8