N-(4-methoxy-3-{[(2,2,2-trifluoroethyl)carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 415973
• 分子式: C12H14F3N3O3
• 平均质量: 305.2530696
• 单一同位素质量: 305.09872598
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1OC)NCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC(F)(F)F)NC(=O)C
• InChI: InChI=1S/C12H14F3N3O3/c1-7(19)17-8-3-4-10(21-2)9(5-8)18-11(20)16-6-12(13,14)15/h3-5H,6H2,1-2H3,(H,17,19)(H2,16,18,20)
• InChIKey: CKAXNDLBDWSJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-3-{[(2,2,2-trifluoroethyl)carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: N-(4-methoxy-3-{[(2,2,2-trifluoroethyl)carbamoyl]amino}phenyl)acetamide
• 别名: N-[4-methoxy-3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.802513
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1362219
• LogD (pH = 7.4): 1.1362057
• Log P: 1.136222
• 摩尔折射率: 71.2707 cm^3
• 极化性: 25.128786 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.82
• LOG S: -2.98
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5