1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one

• ChemBase编号: 458997
• 分子式: C14H18F2N2O
• 平均质量: 268.3023264
• 单一同位素质量: 268.13871965
• SMILES: C1(=O)N(CCN(CC1)Cc1cc(c(cc1)F)F)CC
• Canonical SMILES: CCN1CCN(CCC1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H18F2N2O/c1-2-18-8-7-17(6-5-14(18)19)10-11-3-4-12(15)13(16)9-11/h3-4,9H,2,5-8,10H2,1H3
• InChIKey: CDDOBLGNHQGRHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one
• 别名: 1-(3,4-difluorobenzyl)-4-ethyl-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): 0.031805795
• LogD (pH = 7.4): 1.5254959
• Log P: 1.740735
• 摩尔折射率: 70.2127 cm^3
• 极化性: 26.433743 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -0.97
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2