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

• ChemBase编号: 592414
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(nnc(o1)CC)CN(Cc1cc(C(=O)O)ccc1)C
• Canonical SMILES: CCc1nnc(o1)CN(Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C14H17N3O3/c1-3-12-15-16-13(20-12)9-17(2)8-10-5-4-6-11(7-10)14(18)19/h4-7H,3,8-9H2,1-2H3,(H,18,19)
• InChIKey: JYYTVRANRZXIFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6668642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1692306
• LogD (pH = 7.4): -1.89138
• Log P: -1.1575357
• 摩尔折射率: 75.7897 cm^3
• 极化性: 28.039959 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.96
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6