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

• ChemBase编号: 769920
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(onc1CN(C(=O)C(Oc1c(ccc(c1)C)C)C)C)C1CC1
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)N(Cc1noc(n1)C1CC1)C)C)C
• InChI: InChI=1S/C18H23N3O3/c1-11-5-6-12(2)15(9-11)23-13(3)18(22)21(4)10-16-19-17(24-20-16)14-7-8-14/h5-6,9,13-14H,7-8,10H2,1-4H3
• InChIKey: NXODCKYWILOJHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.2481
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4445262
• LogD (pH = 7.4): 3.4445262
• Log P: 3.4445262
• 摩尔折射率: 91.377 cm^3
• 极化性: 34.393574 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.59
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6