3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[3-(methylsulfanyl)propyl]propanamide

• ChemBase编号: 581388
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C18H25N3O4S/c1-23-14-5-6-15(24-2)13(11-14)12-18-21-20-17(25-18)8-7-16(22)19-9-4-10-26-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,22)
• InChIKey: MGAQPJJXCXPZQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[3-(methylsulfanyl)propyl]propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[3-(methylsulfanyl)propyl]propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-[3-(methylthio)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.763542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9696447
• LogD (pH = 7.4): 0.9696448
• Log P: 0.96964484
• 摩尔折射率: 102.9628 cm^3
• 极化性: 39.026966 Å^3
• 极化表面积: 86.48 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: 0.54
• LOG S: -4.37
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8