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

• ChemBase编号: 361222
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CCc1nnc(o1)CCc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C21H29N3O5/c1-14(2)13-16(21(26)28-4)22-18(25)10-12-20-24-23-19(29-20)11-9-15-7-5-6-8-17(15)27-3/h5-8,14,16H,9-13H2,1-4H3,(H,22,25)/t16-/m0/s1
• InChIKey: NBLLYHGQYGXPCM-INIZCTEOSA-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)-4-methylpentanoate
• IUPAC传统名: methyl (2S)-2-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamido)-4-methylpentanoate
• 别名: methyl N-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-L-leucinate

理论计算性质

JChem

• Acid pKa: 11.823256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0103998
• LogD (pH = 7.4): 2.0103858
• Log P: 2.0104003
• 摩尔折射率: 108.2845 cm^3
• 极化性: 41.519073 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: -5.34
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 9