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

• ChemBase编号: 834579
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C18H23N3O4/c1-13-5-3-6-14(11-13)12-17-21-20-16(25-17)9-8-15(22)19-10-4-7-18(23)24-2/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,19,22)
• InChIKey: XDPWMLCGTGXWPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.964868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9397237
• LogD (pH = 7.4): 0.93972373
• Log P: 0.93972373
• 摩尔折射率: 93.5484 cm^3
• 极化性: 35.307034 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -4.66
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 9