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

• ChemBase编号: 368893
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CCc1nnc(o1)CCc1ccccc1)CC(C)C
• InChI: InChI=1S/C20H27N3O4/c1-14(2)13-16(20(25)26-3)21-17(24)10-12-19-23-22-18(27-19)11-9-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,21,24)/t16-/m0/s1
• InChIKey: ILFNWHSEVLKFCN-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.913769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1680713
• LogD (pH = 7.4): 2.1680596
• Log P: 2.1680715
• 摩尔折射率: 101.8213 cm^3
• 极化性: 38.978844 Å^3
• 极化表面积: 94.32 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -5.37
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 9