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

• ChemBase编号: 621461
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCC(CC)C
• Canonical SMILES: CCC(CNC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H27N3O3/c1-4-14(2)13-20-17(23)10-12-19-22-21-18(25-19)11-7-15-5-8-16(24-3)9-6-15/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,20,23)
• InChIKey: WXPRRLACAISHHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.174317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.25252
• LogD (pH = 7.4): 2.2525203
• Log P: 2.2525203
• 摩尔折射率: 97.6085 cm^3
• 极化性: 37.025562 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.41
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8