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

• ChemBase编号: 600355
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: c1(nnc(o1)CCC(=O)N[C@H](C(=O)OC)C(C)C)c1cscc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C15H19N3O4S/c1-9(2)13(15(20)21-3)16-11(19)4-5-12-17-18-14(22-12)10-6-7-23-8-10/h6-9,13H,4-5H2,1-3H3,(H,16,19)/t13-/m0/s1
• InChIKey: ZYEVBFXCMKQRGF-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.87461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2046953
• LogD (pH = 7.4): 1.2046826
• Log P: 1.2046955
• 摩尔折射率: 95.5871 cm^3
• 极化性: 33.033573 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -4.22
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 6