1-(2,3-difluorobenzoyl)-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 747628
• 分子式: C20H20F2N2O2
• 平均质量: 358.3818064
• 单一同位素质量: 358.14928433
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3cc(ccc3)C)CC2)c(c(F)ccc1)F
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C20H20F2N2O2/c1-14-4-2-5-15(12-14)13-24-11-10-23(9-8-18(24)25)20(26)16-6-3-7-17(21)19(16)22/h2-7,12H,8-11,13H2,1H3
• InChIKey: NVMDNYRLPYBMED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.44

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9784172
• LogD (pH = 7.4): 2.9784172
• Log P: 2.9784172
• 摩尔折射率: 95.447 cm^3
• 极化性: 35.420483 Å^3
• 极化表面积: 40.62 Å^2