4-(2-methylpyrrolidine-1-carbonyl)-N-(oxan-4-yl)benzene-1-sulfonamide

• ChemBase编号: 359293
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(NC1CCOCC1)c1ccc(C(=O)N2C(CCC2)C)cc1
• Canonical SMILES: CC1CCCN1C(=O)c1ccc(cc1)S(=O)(=O)NC1CCOCC1
• InChI: InChI=1S/C17H24N2O4S/c1-13-3-2-10-19(13)17(20)14-4-6-16(7-5-14)24(21,22)18-15-8-11-23-12-9-15/h4-7,13,15,18H,2-3,8-12H2,1H3
• InChIKey: YUSMGLZYAVRTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpyrrolidine-1-carbonyl)-N-(oxan-4-yl)benzene-1-sulfonamide
• IUPAC传统名: 4-(2-methylpyrrolidine-1-carbonyl)-N-(oxan-4-yl)benzenesulfonamide
• 别名: 4-[(2-methyl-1-pyrrolidinyl)carbonyl]-N-(tetrahydro-2H-pyran-4-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.880319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88448757
• LogD (pH = 7.4): 0.88323283
• Log P: 0.88450366
• 摩尔折射率: 92.4197 cm^3
• 极化性: 36.127964 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 0.73
• LOG S: -2.39
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3