N-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 443202
• 分子式: C16H19F4N3O3
• 平均质量: 377.3339728
• 单一同位素质量: 377.13625436
• SMILES: C(=O)(Nc1c(C(F)(F)F)cccc1F)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C16H19F4N3O3/c1-26-10-13(24)22-6-3-7-23(9-8-22)15(25)21-14-11(16(18,19)20)4-2-5-12(14)17/h2,4-5H,3,6-10H2,1H3,(H,21,25)
• InChIKey: UNQQOWNHGQFLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• 别名: N-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.789493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3051631
• LogD (pH = 7.4): 1.3049971
• Log P: 1.3051653
• 摩尔折射率: 87.2213 cm^3
• 极化性: 31.502178 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.17
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4