1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 690590
• 分子式: C14H18ClFN2O
• 平均质量: 284.7569232
• 单一同位素质量: 284.10916911
• SMILES: c1(CN2CCC(=O)NCC2C)c(c(ccc1F)C)Cl
• Canonical SMILES: O=C1NCC(N(CC1)Cc1c(F)ccc(c1Cl)C)C
• InChI: InChI=1S/C14H18ClFN2O/c1-9-3-4-12(16)11(14(9)15)8-18-6-5-13(19)17-7-10(18)2/h3-4,10H,5-8H2,1-2H3,(H,17,19)
• InChIKey: NKSHCIVDUYWOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-(2-chloro-6-fluoro-3-methylbenzyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.047941
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1201036
• LogD (pH = 7.4): 2.4276745
• Log P: 2.5515902
• 摩尔折射率: 74.6158 cm^3
• 极化性: 28.554283 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.2
• LOG S: -4.01
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2