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

• ChemBase编号: 623944
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1c(onc1CCN(C(=O)C(Oc1c(ccc(c1)C)C)C)C)C(C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)N(CCc1noc(n1)C(C)C)C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-12(2)18-20-17(21-25-18)9-10-22(6)19(23)15(5)24-16-11-13(3)7-8-14(16)4/h7-8,11-12,15H,9-10H2,1-6H3
• InChIKey: KRJRXSQHJHCULI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.320274
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.105741
• LogD (pH = 7.4): 4.105741
• Log P: 4.105741
• 摩尔折射率: 97.8786 cm^3
• 极化性: 36.951855 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.26
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7