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

• ChemBase编号: 422315
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-28-22(27)13-14-23-19(26)11-12-20-24-25-21(29-20)15-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,23,26)
• InChIKey: MYUJNFAMHJWAOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.806812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7848665
• LogD (pH = 7.4): 1.7848665
• Log P: 1.7848665
• 摩尔折射率: 108.8884 cm^3
• 极化性: 42.5923 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: 1.39
• LOG S: -5.58
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 9