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

• ChemBase编号: 562065
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N[C@H](C(=O)OC)[C@H](CC)C
• InChI: InChI=1S/C21H29N3O5/c1-5-14(2)20(21(26)28-4)22-17(25)11-13-19-24-23-18(29-19)12-8-15-6-9-16(27-3)10-7-15/h6-7,9-10,14,20H,5,8,11-13H2,1-4H3,(H,22,25)/t14-,20-/m0/s1
• InChIKey: OZOLRCJYQDBYKI-XOBRGWDASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.866098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0883536
• LogD (pH = 7.4): 2.0883408
• Log P: 2.0883539
• 摩尔折射率: 108.2075 cm^3
• 极化性: 41.517597 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.91
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 9