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

• ChemBase编号: 380842
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: n1c(noc1C)CN(C(c1cc(c(cc1)F)C)C(=O)O)CC
• Canonical SMILES: CCN(C(c1ccc(c(c1)C)F)C(=O)O)Cc1noc(n1)C
• InChI: InChI=1S/C15H18FN3O3/c1-4-19(8-13-17-10(3)22-18-13)14(15(20)21)11-5-6-12(16)9(2)7-11/h5-7,14H,4,8H2,1-3H3,(H,20,21)
• InChIKey: NMCAJAPZQSKCOZ-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-fluoro-3-methylphenyl)acetic acid
• IUPAC传统名: {ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}(4-fluoro-3-methylphenyl)acetic acid
• 别名: {ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}(4-fluoro-3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0625744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3872443
• LogD (pH = 7.4): -0.2604479
• Log P: 2.0056794
• 摩尔折射率: 79.6169 cm^3
• 极化性: 29.566294 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.32
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6