3-[2-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase编号: 653465
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(noc1C)CN(C(=O)Nc1c(CCC(=O)NC)cccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccccc1CCC(=O)NC)Cc1noc(n1)C
• InChI: InChI=1S/C17H23N5O3/c1-4-22(11-15-19-12(2)25-21-15)17(24)20-14-8-6-5-7-13(14)9-10-16(23)18-3/h5-8H,4,9-11H2,1-3H3,(H,18,23)(H,20,24)
• InChIKey: WKXVFFQOQZPOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC传统名: 3-[2-({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• 别名: 3-{2-[({ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}carbonyl)amino]phenyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.087778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5884281
• LogD (pH = 7.4): 1.5884274
• Log P: 1.5884283
• 摩尔折射率: 95.9473 cm^3
• 极化性: 35.118454 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 0.06
• LOG S: -3.08
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7