N,4-dimethyl-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)pentanamide

• ChemBase编号: 497354
• 分子式: C15H20F3N3O3
• 平均质量: 347.3328096
• 单一同位素质量: 347.14567618
• SMILES: C(=O)(NC(CCC(=O)NC)(C)C)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CNC(=O)CCC(NC(=O)Nc1ccc(cc1)OC(F)(F)F)(C)C
• InChI: InChI=1S/C15H20F3N3O3/c1-14(2,9-8-12(22)19-3)21-13(23)20-10-4-6-11(7-5-10)24-15(16,17)18/h4-7H,8-9H2,1-3H3,(H,19,22)(H2,20,21,23)
• InChIKey: DLZPUJWIMVGNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)pentanamide
• IUPAC传统名: N,4-dimethyl-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)pentanamide
• 别名: N,4-dimethyl-4-[({[4-(trifluoromethoxy)phenyl]amino}carbonyl)amino]pentanamide

理论计算性质

JChem

• Acid pKa: 13.870318
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6497407
• LogD (pH = 7.4): 2.6497405
• Log P: 2.6497407
• 摩尔折射率: 78.8796 cm^3
• 极化性: 30.543428 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.22
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7