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

• ChemBase编号: 539001
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: n1c(noc1C)CN(C(c1cc(c(c(c1)C)OC)C)C(=O)O)CC
• Canonical SMILES: CCN(C(c1cc(C)c(c(c1)C)OC)C(=O)O)Cc1noc(n1)C
• InChI: InChI=1S/C17H23N3O4/c1-6-20(9-14-18-12(4)24-19-14)15(17(21)22)13-7-10(2)16(23-5)11(3)8-13/h7-8,15H,6,9H2,1-5H3,(H,21,22)
• InChIKey: RKYHUGWZXGGABL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1515727
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5712044
• LogD (pH = 7.4): -0.060423903
• Log P: 2.0733328
• 摩尔折射率: 90.9049 cm^3
• 极化性: 34.127377 Å^3
• 极化表面积: 88.69 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: 2.39
• LOG S: -5.75
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7