methyl (2S)-2-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)-3-methylbutanoate

• ChemBase编号: 458676
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CCc1nnc(o1)CCc1ccccc1OC
• InChI: InChI=1S/C20H27N3O5/c1-13(2)19(20(25)27-4)21-16(24)10-12-18-23-22-17(28-18)11-9-14-7-5-6-8-15(14)26-3/h5-8,13,19H,9-12H2,1-4H3,(H,21,24)/t19-/m0/s1
• InChIKey: DFGWUVCVFQYIHF-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)-3-methylbutanoate
• 别名: methyl N-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-L-valinate

理论计算性质

JChem

• Acid pKa: 11.712896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6437849
• LogD (pH = 7.4): 1.6437665
• Log P: 1.6437852
• 摩尔折射率: 103.6065 cm^3
• 极化性: 39.686737 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.97
• LOG S: -4.82
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 8