3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(propan-2-yl)propanamide

• ChemBase编号: 357704
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N(C(C)C)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N(C(C)C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)21(3)18(22)12-11-17-20-19-16(24-17)10-9-14-7-5-6-8-15(14)23-4/h5-8,13H,9-12H2,1-4H3
• InChIKey: HQKVMTCMVXOPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• 别名: N-isopropyl-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5607073
• LogD (pH = 7.4): 1.5607074
• Log P: 1.5607074
• 摩尔折射率: 93.3274 cm^3
• 极化性: 35.189873 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.39
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6