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

• ChemBase编号: 327190
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C22H23N3O4/c1-15-7-6-8-16(13-15)14-20-25-24-19(29-20)12-11-18(26)23-21(22(27)28-2)17-9-4-3-5-10-17/h3-10,13,21H,11-12,14H2,1-2H3,(H,23,26)/t21-/m0/s1
• InChIKey: CBQLDZZSNSZESF-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamido)-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-(3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamido)-2-phenylacetate
• 别名: methyl (2S)-({3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.481759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3504786
• LogD (pH = 7.4): 2.3504474
• Log P: 2.3504791
• 摩尔折射率: 108.4519 cm^3
• 极化性: 41.18321 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.94
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8