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

• ChemBase编号: 735390
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: n1c(noc1CN(Cc1nc(on1)CC)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCc1onc(n1)CN(Cc1onc(n1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C16H17N5O4/c1-3-13-17-12(19-24-13)8-21(2)9-14-18-15(20-25-14)10-4-6-11(7-5-10)16(22)23/h4-7H,3,8-9H2,1-2H3,(H,22,23)
• InChIKey: GHXLWVKWVNGERL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.609486
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8979084
• LogD (pH = 7.4): -0.6325325
• Log P: 1.7923992
• 摩尔折射率: 101.0181 cm^3
• 极化性: 33.490437 Å^3
• 极化表面积: 118.38 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: 9
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.38
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 7