N-(1,4-oxazepan-6-ylmethyl)-2-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 757524
• 分子式: C13H17F3N2O3S
• 平均质量: 338.3458896
• 单一同位素质量: 338.09119807
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)NCC1CNCCOC1
• Canonical SMILES: O=S(=O)(c1ccccc1C(F)(F)F)NCC1CNCCOC1
• InChI: InChI=1S/C13H17F3N2O3S/c14-13(15,16)11-3-1-2-4-12(11)22(19,20)18-8-10-7-17-5-6-21-9-10/h1-4,10,17-18H,5-9H2
• InChIKey: FOOIZBQILLBFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-oxazepan-6-ylmethyl)-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-(1,4-oxazepan-6-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
• 别名: N-(1,4-oxazepan-6-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.807481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0099163
• LogD (pH = 7.4): -0.87034565
• Log P: 0.3012009
• 摩尔折射率: 75.4426 cm^3
• 极化性: 29.391058 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 1.29
• LOG S: -1.76
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3