4-(2-methoxyacetyl)-N-[2-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 404665
• 分子式: C16H20F3N3O4
• 平均质量: 375.3429096
• 单一同位素质量: 375.1405908
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1c(OC(F)(F)F)cccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H20F3N3O4/c1-25-11-14(23)21-7-4-8-22(10-9-21)15(24)20-12-5-2-3-6-13(12)26-16(17,18)19/h2-3,5-6H,4,7-11H2,1H3,(H,20,24)
• InChIKey: WRQWQKSGQZGGAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.698011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7157263
• LogD (pH = 7.4): 1.7157058
• Log P: 1.7157265
• 摩尔折射率: 84.1015 cm^3
• 极化性: 32.43181 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.11
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5