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

• ChemBase编号: 388141
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)NCCC(C)C
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NCCC(C)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)11-12-20-17(23)8-10-19-22-21-18(25-19)9-7-15-5-4-6-16(13-15)24-3/h4-6,13-14H,7-12H2,1-3H3,(H,20,23)
• InChIKey: HKSYHGWZKJHHOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.163501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1745665
• LogD (pH = 7.4): 2.1745665
• Log P: 2.1745665
• 摩尔折射率: 97.6855 cm^3
• 极化性: 37.02619 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: -4.63
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8