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

• ChemBase编号: 762837
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(onc1CN(C(=O)Nc1cc(CCC(=O)N(C)C)ccc1)C)C1CC1
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CC1)C)Nc1cccc(c1)CCC(=O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-23(2)17(25)10-7-13-5-4-6-15(11-13)20-19(26)24(3)12-16-21-18(27-22-16)14-8-9-14/h4-6,11,14H,7-10,12H2,1-3H3,(H,20,26)
• InChIKey: SGEKXRFYLRSIHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.189428
• LogD (pH = 7.4): 2.1894276
• Log P: 2.189428
• 摩尔折射率: 103.4946 cm^3
• 极化性: 38.066154 Å^3
• 极化表面积: 91.57 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: 1
• Log P: -0.09
• LOG S: -3.14
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7