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

• ChemBase编号: 507133
• 分子式: C16H22F3N3O3
• 平均质量: 361.3593896
• 单一同位素质量: 361.16132624
• SMILES: C(=O)(N(CC(F)(F)F)C(C)C)Nc1c(c(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)N(C(C)C)CC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O3/c1-10(2)22(9-16(17,18)19)15(24)21-13-7-5-6-12(11(13)3)20-14(23)8-25-4/h5-7,10H,8-9H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: WXYHFBUFVWDYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(2-methyl-3-{[(propan-2-yl)(2,2,2-trifluoroethyl)carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: N-(3-{[isopropyl(2,2,2-trifluoroethyl)carbamoyl]amino}-2-methylphenyl)-2-methoxyacetamide
• 别名: N-[3-({[isopropyl(2,2,2-trifluoroethyl)amino]carbonyl}amino)-2-methylphenyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.757324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6302521
• LogD (pH = 7.4): 2.6302505
• Log P: 2.6302521
• 摩尔折射率: 90.3662 cm^3
• 极化性: 32.284256 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.88
• LOG S: -4.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7