3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 783303
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)NCCc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CCNS(=O)(=O)c1cccc(c1)C(=O)N1CCC1)C
• InChI: InChI=1S/C20H24N2O3S/c1-15-7-8-16(2)17(13-15)9-10-21-26(24,25)19-6-3-5-18(14-19)20(23)22-11-4-12-22/h3,5-8,13-14,21H,4,9-12H2,1-2H3
• InChIKey: RLVSKCXZTHPHFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(azetidine-1-carbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide
• 别名: 3-(azetidin-1-ylcarbonyl)-N-[2-(2,5-dimethylphenyl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.880626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.029341
• LogD (pH = 7.4): 3.0280871
• Log P: 3.029357
• 摩尔折射率: 104.3308 cm^3
• 极化性: 40.033554 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.12
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5