2-chloro-N,N-dimethyl-4-{[(2,2,2-trifluoroethyl)carbamoyl]amino}benzamide

• ChemBase编号: 629348
• 分子式: C12H13ClF3N3O2
• 平均质量: 323.6987296
• 单一同位素质量: 323.06483901
• SMILES: c1(C(=O)N(C)C)c(cc(NC(=O)NCC(F)(F)F)cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C(=O)N(C)C)NCC(F)(F)F
• InChI: InChI=1S/C12H13ClF3N3O2/c1-19(2)10(20)8-4-3-7(5-9(8)13)18-11(21)17-6-12(14,15)16/h3-5H,6H2,1-2H3,(H2,17,18,21)
• InChIKey: OVNLPDNYGUOAQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N,N-dimethyl-4-{[(2,2,2-trifluoroethyl)carbamoyl]amino}benzamide
• IUPAC传统名: 2-chloro-N,N-dimethyl-4-{[(2,2,2-trifluoroethyl)carbamoyl]amino}benzamide
• 别名: 2-chloro-N,N-dimethyl-4-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.723137
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.95822
• LogD (pH = 7.4): 1.9582181
• Log P: 1.95822
• 摩尔折射率: 73.6211 cm^3
• 极化性: 26.183903 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.81
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4