3-(azepane-1-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)benzene-1-sulfonamide

• ChemBase编号: 823614
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S(=O)(=O)(NC1CC(=O)N(C1)CC)c1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: CCN1CC(CC1=O)NS(=O)(=O)c1cccc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C19H27N3O4S/c1-2-21-14-16(13-18(21)23)20-27(25,26)17-9-7-8-15(12-17)19(24)22-10-5-3-4-6-11-22/h7-9,12,16,20H,2-6,10-11,13-14H2,1H3
• InChIKey: GKVGPTIMTULJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)benzene-1-sulfonamide
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)benzenesulfonamide
• 别名: 3-(azepan-1-ylcarbonyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.865729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99631876
• LogD (pH = 7.4): 0.99502134
• Log P: 0.9963355
• 摩尔折射率: 103.5768 cm^3
• 极化性: 40.33402 Å^3
• 极化表面积: 86.79 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: 1
• Log P: 0.91
• LOG S: -2.85
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4