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

• ChemBase编号: 501946
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n1c(noc1CN(Cc1ncccc1C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN(Cc1ncccc1C)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H18N4O3/c1-12-4-3-9-19-15(12)10-22(2)11-16-20-17(21-25-16)13-5-7-14(8-6-13)18(23)24/h3-9H,10-11H2,1-2H3,(H,23,24)
• InChIKey: LMRWHPYJQKYMBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2071342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.82780445
• LogD (pH = 7.4): -0.32260734
• Log P: 0.92261285
• 摩尔折射率: 104.1858 cm^3
• 极化性: 35.55702 Å^3
• 极化表面积: 92.35 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: 7
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.29
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6