4-(3-{2-[N-methyl-1-(4-methylphenyl)formamido]ethyl}-1,2,4-oxadiazol-5-yl)benzoic acid

• ChemBase编号: 37794
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1oc(nc1CCN(C)C(=O)c1ccc(cc1)C)c1ccc(cc1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(CCc1noc(n1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H19N3O4/c1-13-3-5-15(6-4-13)19(24)23(2)12-11-17-21-18(27-22-17)14-7-9-16(10-8-14)20(25)26/h3-10H,11-12H2,1-2H3,(H,25,26)
• InChIKey: MBKINFVRLFWZGN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12028299
• PubChem SID: 161001101
• PubChem CID: 25220674

理论计算性质

• Acid pKa: 3.6829138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7363073
• LogD (pH = 7.4): 0.20421517
• Log P: 3.5527394
• 摩尔折射率: 111.7676 cm^3
• 极化性: 37.77793 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false