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

• ChemBase编号: 371594
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N(C(c1cc(c(c(c1)C)OC)C)C(=O)O)(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(c1cc(C)c(c(c1)C)OC)C(=O)O)C(C)C
• InChI: InChI=1S/C19H27N3O4/c1-7-15-20-21-16(26-15)10-22(11(2)3)17(19(23)24)14-8-12(4)18(25-6)13(5)9-14/h8-9,11,17H,7,10H2,1-6H3,(H,23,24)
• InChIKey: DCQRGGKSSYLDGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3548448
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1126691
• LogD (pH = 7.4): -0.07949007
• Log P: 1.1862754
• 摩尔折射率: 100.0764 cm^3
• 极化性: 37.794434 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: 2.18
• LOG S: -5.77
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8