1-(4-fluorobutyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 408050
• 分子式: C19H28F2N2O
• 平均质量: 338.4352264
• 单一同位素质量: 338.21696997
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCCCF)Cc1ccc(F)cc1
• Canonical SMILES: FCCCCN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H28F2N2O/c1-15(2)18-14-22(11-4-3-10-20)12-9-19(24)23(18)13-16-5-7-17(21)8-6-16/h5-8,15,18H,3-4,9-14H2,1-2H3
• InChIKey: GGUXTZZSRIPPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorobutyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(4-fluorobutyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-1-(4-fluorobutyl)-3-isopropyl-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): 0.17983918
• LogD (pH = 7.4): 1.8197441
• Log P: 3.3236074
• 摩尔折射率: 92.7723 cm^3
• 极化性: 35.62457 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.88
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6