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

• ChemBase编号: 447627
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: c1(nnc(o1)C)CN(Cc1c(C(=O)O)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)Cc1nnc(o1)C
• InChI: InChI=1S/C13H15N3O3/c1-9-14-15-12(19-9)8-16(2)7-10-5-3-4-6-11(10)13(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)
• InChIKey: VVBVUCVYYBWDLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3329968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0423806
• LogD (pH = 7.4): -2.6513636
• Log P: -2.030174
• 摩尔折射率: 71.1628 cm^3
• 极化性: 26.208683 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.4
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5