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

• ChemBase编号: 794371
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(C(N(Cc2nc(no2)CC)CC)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: CCN(C(c1cc(C)ccc1OC)C(=O)O)Cc1onc(n1)CC
• InChI: InChI=1S/C17H23N3O4/c1-5-14-18-15(24-19-14)10-20(6-2)16(17(21)22)12-9-11(3)7-8-13(12)23-4/h7-9,16H,5-6,10H2,1-4H3,(H,21,22)
• InChIKey: UZXBBDGTMJRBPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.1465993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6478128
• LogD (pH = 7.4): 0.05945861
• Log P: 3.1337295
• 摩尔折射率: 90.4906 cm^3
• 极化性: 34.199146 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.77
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8