N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

• ChemBase编号: 583746
• 分子式: C14H15F4N3O2
• 平均质量: 333.2814128
• 单一同位素质量: 333.11003962
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1cc(ccc1F)C(F)(F)F)C
• InChI: InChI=1S/C14H15F4N3O2/c1-8-7-19-12(22)4-5-21(8)13(23)20-11-6-9(14(16,17)18)2-3-10(11)15/h2-3,6,8H,4-5,7H2,1H3,(H,19,22)(H,20,23)
• InChIKey: LZEXRLIQSVBCOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• 别名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.223511
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.722092
• LogD (pH = 7.4): 1.7220316
• Log P: 1.7220927
• 摩尔折射率: 75.5339 cm^3
• 极化性: 27.128424 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.57
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2