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

• ChemBase编号: 479800
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: n1nc(oc1COc1ccccc1)CCC(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CCc1nnc(o1)COc1ccccc1)CC(C)C
• InChI: InChI=1S/C19H25N3O5/c1-13(2)11-15(19(24)25-3)20-16(23)9-10-17-21-22-18(27-17)12-26-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,20,23)/t15-/m0/s1
• InChIKey: VFCHMWQNDXOFLF-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.617432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4060662
• LogD (pH = 7.4): 1.4060432
• Log P: 1.4060665
• 摩尔折射率: 98.4605 cm^3
• 极化性: 38.000763 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: 1.05
• LOG S: -4.4
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 9