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

• ChemBase编号: 528704
• 分子式: C17H28FN3O2S
• 平均质量: 357.4865232
• 单一同位素质量: 357.18862637
• SMILES: S(=O)(=O)(N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C)N(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H28FN3O2S/c1-14(2)17-13-21(24(22,23)19(3)4)11-5-10-20(17)12-15-6-8-16(18)9-7-15/h6-9,14,17H,5,10-13H2,1-4H3
• InChIKey: ZAESGKRVNZOBFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-N,N-dimethyl-3-(propan-2-yl)-1,4-diazepane-1-sulfonamide
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-N,N-dimethyl-1,4-diazepane-1-sulfonamide
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-N,N-dimethyl-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): -0.07679937
• LogD (pH = 7.4): 1.587235
• Log P: 1.981725
• 摩尔折射率: 95.5873 cm^3
• 极化性: 37.8847 Å^3
• 极化表面积: 43.86 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: 1.75
• LOG S: -2.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3