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

• ChemBase编号: 572155
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: n1c(noc1C)CN(Cc1cc(C(=O)O)ccc1)C
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H15N3O3/c1-9-14-12(15-19-9)8-16(2)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)
• InChIKey: UPZMDLCRJLNKOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.65937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20437537
• LogD (pH = 7.4): -1.4563798
• Log P: -0.102324724
• 摩尔折射率: 71.037 cm^3
• 极化性: 26.208368 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