N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 828990
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: n1c(noc1CN(C(=O)COc1ccc(C(=O)CC)cc1)C)C1CC1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H21N3O4/c1-3-15(22)12-6-8-14(9-7-12)24-11-17(23)21(2)10-16-19-18(20-25-16)13-4-5-13/h6-9,13H,3-5,10-11H2,1-2H3
• InChIKey: FVJRBXYLJAWMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(4-propanoylphenoxy)acetamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.367361
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0407984
• LogD (pH = 7.4): 2.0407984
• Log P: 2.0407984
• 摩尔折射率: 91.8304 cm^3
• 极化性: 34.63117 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.81
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 8