1-[4-(4-fluorophenyl)benzoyl]-4-methyl-1,4-diazepan-5-one

• ChemBase编号: 715457
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: C(=O)(N1CCC(=O)N(CC1)C)c1ccc(c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)C(=O)N1CCC(=O)N(CC1)C
• InChI: InChI=1S/C19H19FN2O2/c1-21-12-13-22(11-10-18(21)23)19(24)16-4-2-14(3-5-16)15-6-8-17(20)9-7-15/h2-9H,10-13H2,1H3
• InChIKey: JHXNCZMXASGNAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)benzoyl]-4-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)benzoyl]-4-methyl-1,4-diazepan-5-one
• 别名: 1-[(4'-fluoro-4-biphenylyl)carbonyl]-4-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2450461
• LogD (pH = 7.4): 2.2450461
• Log P: 2.2450461
• 摩尔折射率: 90.713 cm^3
• 极化性: 35.278072 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.91
• LOG S: -2.79
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2