2,3,4-trifluoro-N-(1,4-oxazepan-6-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 601357
• 分子式: C12H15F3N2O3S
• 平均质量: 324.3193096
• 单一同位素质量: 324.07554801
• SMILES: S(=O)(=O)(c1c(c(c(cc1)F)F)F)NCC1CNCCOC1
• Canonical SMILES: Fc1ccc(c(c1F)F)S(=O)(=O)NCC1CNCCOC1
• InChI: InChI=1S/C12H15F3N2O3S/c13-9-1-2-10(12(15)11(9)14)21(18,19)17-6-8-5-16-3-4-20-7-8/h1-2,8,16-17H,3-7H2
• InChIKey: KZEMYZSCIODUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,4-trifluoro-N-(1,4-oxazepan-6-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 2,3,4-trifluoro-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
• 别名: 2,3,4-trifluoro-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.5857244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1796536
• LogD (pH = 7.4): -0.73344237
• Log P: -0.32578588
• 摩尔折射率: 70.1181 cm^3
• 极化性: 27.499723 Å^3
• 极化表面积: 67.43 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.17
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3