5-{[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino}-N,N-dimethyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 411656
• 分子式: C16H18F3N3O2S
• 平均质量: 373.3932296
• 单一同位素质量: 373.10718249
• SMILES: c1(sc2c(c1)cc(NC(=O)N(CC(F)(F)F)CC)cc2)C(=O)N(C)C
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)cc(s2)C(=O)N(C)C)CC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2S/c1-4-22(9-16(17,18)19)15(24)20-11-5-6-12-10(7-11)8-13(25-12)14(23)21(2)3/h5-8H,4,9H2,1-3H3,(H,20,24)
• InChIKey: NCNOYIORJHWVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino}-N,N-dimethyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: 5-{[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino}-N,N-dimethyl-1-benzothiophene-2-carboxamide
• 别名: 5-({[ethyl(2,2,2-trifluoroethyl)amino]carbonyl}amino)-N,N-dimethyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.163482
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9431236
• LogD (pH = 7.4): 2.9431229
• Log P: 2.9431236
• 摩尔折射率: 91.5858 cm^3
• 极化性: 33.88168 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.59
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5