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

• ChemBase编号: 332707
• 分子式: C14H17ClFN3O2
• 平均质量: 313.7550832
• 单一同位素质量: 313.0993327
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1cc(C)c(cc1Cl)F)C
• InChI: InChI=1S/C14H17ClFN3O2/c1-8-5-12(10(15)6-11(8)16)18-14(21)19-4-3-13(20)17-7-9(19)2/h5-6,9H,3-4,7H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: GSYJWDHOBNNWRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.116495
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9617102
• LogD (pH = 7.4): 1.9617026
• Log P: 1.9617103
• 摩尔折射率: 79.4062 cm^3
• 极化性: 29.47588 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: 0.32
• LOG S: -3.07
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1