1-[(4-fluorophenyl)methyl]-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 548142
• 分子式: C19H27FN4O2S
• 平均质量: 394.5066832
• 单一同位素质量: 394.18387534
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)S(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C19H27FN4O2S/c1-15(2)18-12-24(27(25,26)19-13-22(3)14-21-19)10-4-9-23(18)11-16-5-7-17(20)8-6-16/h5-8,13-15,18H,4,9-12H2,1-3H3
• InChIKey: LGWQIPXDVPIXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(1-methylimidazol-4-ylsulfonyl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94013435
• LogD (pH = 7.4): 2.5193214
• Log P: 2.804617
• 摩尔折射率: 105.3332 cm^3
• 极化性: 40.8407 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.06
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4