1-(2,4-difluorobenzoyl)-4-(4-fluorophenyl)-1,4-diazepane

• ChemBase编号: 554253
• 分子式: C18H17F3N2O
• 平均质量: 334.3355896
• 单一同位素质量: 334.12929783
• SMILES: c1(C(=O)N2CCN(c3ccc(cc3)F)CCC2)c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C18H17F3N2O/c19-13-2-5-15(6-3-13)22-8-1-9-23(11-10-22)18(24)16-7-4-14(20)12-17(16)21/h2-7,12H,1,8-11H2
• InChIKey: LJFCRWYKGKIRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorobenzoyl)-4-(4-fluorophenyl)-1,4-diazepane
• IUPAC传统名: 1-(2,4-difluorobenzoyl)-4-(4-fluorophenyl)-1,4-diazepane
• 别名: 1-(2,4-difluorobenzoyl)-4-(4-fluorophenyl)-1,4-diazepane

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.4738533
• LogD (pH = 7.4): 3.4972372
• Log P: 3.4975436
• 摩尔折射率: 86.993 cm^3
• 极化性: 31.470047 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 2.06
• LOG S: -3.4
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 1