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

• ChemBase编号: 523561
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)CCc1nnc(o1)CCc1ccccc1OC
• InChI: InChI=1S/C19H25N3O5/c1-25-15-7-4-3-6-14(15)9-11-17-21-22-18(27-17)12-10-16(23)20-13-5-8-19(24)26-2/h3-4,6-7H,5,8-13H2,1-2H3,(H,20,23)
• InChIKey: ARBDOIUBJBDCCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.849191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7131996
• LogD (pH = 7.4): 0.71319973
• Log P: 0.71319973
• 摩尔折射率: 99.5714 cm^3
• 极化性: 37.855576 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: 0.07
• LOG S: -4.53
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 10