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

• ChemBase编号: 558978
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(noc1CN(CCn1c(ncc1)C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(=O)O)CCn1ccnc1C
• InChI: InChI=1S/C17H19N5O3/c1-12-18-7-8-22(12)10-9-21(2)11-15-19-16(20-25-15)13-3-5-14(6-4-13)17(23)24/h3-8H,9-11H2,1-2H3,(H,23,24)
• InChIKey: KIAQGZYBWVCHFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7215629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0317074
• LogD (pH = 7.4): -0.034464937
• Log P: -0.020246126
• 摩尔折射率: 103.5923 cm^3
• 极化性: 35.054195 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7