N-methyl-3-(3-{[(2,2,2-trifluoroethyl)carbamoyl]amino}phenyl)propanamide

• ChemBase编号: 444664
• 分子式: C13H16F3N3O2
• 平均质量: 303.2802496
• 单一同位素质量: 303.11946143
• SMILES: C(CNC(=O)Nc1cc(CCC(=O)NC)ccc1)(F)(F)F
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)NCC(F)(F)F
• InChI: InChI=1S/C13H16F3N3O2/c1-17-11(20)6-5-9-3-2-4-10(7-9)19-12(21)18-8-13(14,15)16/h2-4,7H,5-6,8H2,1H3,(H,17,20)(H2,18,19,21)
• InChIKey: ZUHLNRZTVFRDMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469516
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.5552334
• LogD (pH = 7.4): 1.555233
• Log P: 1.5552334
• 摩尔折射率: 72.572 cm^3
• 极化性: 26.170525 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.27
• LOG S: -2.5
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6