2-[N-(4-methylphenyl)methanesulfonamido]-N-[3-(oxolan-3-yl)propyl]acetamide

• ChemBase编号: 667800
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N(CC(=O)NCCCC1COCC1)c1ccc(cc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1ccc(cc1)C)NCCCC1COCC1
• InChI: InChI=1S/C17H26N2O4S/c1-14-5-7-16(8-6-14)19(24(2,21)22)12-17(20)18-10-3-4-15-9-11-23-13-15/h5-8,15H,3-4,9-13H2,1-2H3,(H,18,20)
• InChIKey: PGXJKPMKLRXCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-[3-(oxolan-3-yl)propyl]acetamide
• IUPAC传统名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-[3-(oxolan-3-yl)propyl]acetamide
• 别名: 2-[(4-methylphenyl)(methylsulfonyl)amino]-N-[3-(tetrahydrofuran-3-yl)propyl]acetamide

理论计算性质

Provided by Chembridge

• Log P: 1.73
• LOG S: -3.27
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 93.3771 cm^3
• 极化性: 37.013203 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.852561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8445547
• LogD (pH = 7.4): 0.8445547
• Log P: 0.8445547