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

• ChemBase编号: 383543
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: n1c(noc1CN(CC(=O)O)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)C)CC(=O)O
• InChI: InChI=1S/C13H15N3O3/c1-9-4-3-5-10(6-9)13-14-11(19-15-13)7-16(2)8-12(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)
• InChIKey: LAUBGFMRINVQMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.040986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39950606
• LogD (pH = 7.4): -0.74104446
• Log P: 2.2738466
• 摩尔折射率: 81.0807 cm^3
• 极化性: 26.901472 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: -0.65
• LOG S: -2.62
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5