3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 435418
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(N(CC1COCC1)C)c1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CC1COCC1)C)N1CCCCCC1
• InChI: InChI=1S/C19H28N2O4S/c1-20(14-16-9-12-25-15-16)26(23,24)18-8-6-7-17(13-18)19(22)21-10-4-2-3-5-11-21/h6-8,13,16H,2-5,9-12,14-15H2,1H3
• InChIKey: RXSXOKOEFJBSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
• 别名: 3-(azepan-1-ylcarbonyl)-N-methyl-N-(tetrahydrofuran-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6383307
• LogD (pH = 7.4): 1.6383308
• Log P: 1.6383308
• 摩尔折射率: 102.2178 cm^3
• 极化性: 39.795265 Å^3
• 极化表面积: 66.92 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: 1.66
• LOG S: -3.39
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4