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

• ChemBase编号: 463395
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: n1c(noc1CC)CN(C(C(=O)O)c1ccc(OC(C)C)cc1)C
• Canonical SMILES: CCc1onc(n1)CN(C(c1ccc(cc1)OC(C)C)C(=O)O)C
• InChI: InChI=1S/C17H23N3O4/c1-5-15-18-14(19-24-15)10-20(4)16(17(21)22)12-6-8-13(9-7-12)23-11(2)3/h6-9,11,16H,5,10H2,1-4H3,(H,21,22)
• InChIKey: FNUJERJURIOKRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0337195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6303276
• LogD (pH = 7.4): -0.041764252
• Log P: 2.351802
• 摩尔折射率: 89.8682 cm^3
• 极化性: 34.273975 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: 2.23
• LOG S: -5.61
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8