N-(5-fluoro-2-methylphenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

• ChemBase编号: 356924
• 分子式: C14H18FN3O2
• 平均质量: 279.3100232
• 单一同位素质量: 279.13830505
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1cc(ccc1C)F
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1cc(F)ccc1C)C
• InChI: InChI=1S/C14H18FN3O2/c1-9-3-4-11(15)7-12(9)17-14(20)18-6-5-13(19)16-8-10(18)2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,19)(H,17,20)
• InChIKey: AGAQEVAUNZMYQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.874327
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3576657
• LogD (pH = 7.4): 1.3576643
• Log P: 1.3576657
• 摩尔折射率: 74.6014 cm^3
• 极化性: 27.523842 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.66
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1