4-[(4-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-sulfonamide

• ChemBase编号: 513564
• 分子式: C17H26FN3O3S
• 平均质量: 371.4700432
• 单一同位素质量: 371.16789093
• SMILES: S(=O)(=O)(N1CC(N(C(=O)CC1)Cc1ccc(F)cc1)C(C)C)N(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H26FN3O3S/c1-13(2)16-12-20(25(23,24)19(3)4)10-9-17(22)21(16)11-14-5-7-15(18)8-6-14/h5-8,13,16H,9-12H2,1-4H3
• InChIKey: DKVIVYKECUFMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-N,N-dimethyl-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-sulfonamide
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-N,N-dimethyl-5-oxo-1,4-diazepane-1-sulfonamide
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-N,N-dimethyl-5-oxo-1,4-diazepane-1-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2585248
• LogD (pH = 7.4): 1.2585262
• Log P: 1.2585262
• 摩尔折射率: 95.1024 cm^3
• 极化性: 37.615353 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.75
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3