ethyl 3-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamido)propanoate

• ChemBase编号: 686934
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C18H23N3O4/c1-3-24-18(23)9-10-19-15(22)7-8-16-20-21-17(25-16)12-14-6-4-5-13(2)11-14/h4-6,11H,3,7-10,12H2,1-2H3,(H,19,22)
• InChIKey: KXROOLFXSYDKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamido)propanoate
• IUPAC传统名: ethyl 3-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamido)propanoate
• 别名: ethyl N-{3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.944944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0078704
• LogD (pH = 7.4): 1.0078704
• Log P: 1.0078704
• 摩尔折射率: 93.542 cm^3
• 极化性: 35.307034 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -4.83
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8