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

• ChemBase编号: 338706
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1c(noc1CN(Cc1nc(c[nH]1)C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H17N5O3/c1-10-7-17-13(18-10)8-21(2)9-14-19-15(20-24-14)11-3-5-12(6-4-11)16(22)23/h3-7H,8-9H2,1-2H3,(H,17,18)(H,22,23)
• InChIKey: YVFXCTHEOWVKRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.252715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22088411
• LogD (pH = 7.4): -1.2790475
• Log P: -0.1911777
• 摩尔折射率: 98.697 cm^3
• 极化性: 33.297626 Å^3
• 极化表面积: 108.14 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: 2
• Log P: 2.92
• LOG S: -4.08
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 6