2-(2,3-dihydro-1H-inden-1-yl)-N-(2-methanesulfonamidoethyl)acetamide

• ChemBase编号: 729746
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: S(=O)(=O)(NCCNC(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCNS(=O)(=O)C
• InChI: InChI=1S/C14H20N2O3S/c1-20(18,19)16-9-8-15-14(17)10-12-7-6-11-4-2-3-5-13(11)12/h2-5,12,16H,6-10H2,1H3,(H,15,17)
• InChIKey: PQKPSBHTBGUEPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-methanesulfonamidoethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-methanesulfonamidoethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{2-[(methylsulfonyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.52752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.325912
• LogD (pH = 7.4): 0.32588372
• Log P: 0.32591242
• 摩尔折射率: 77.4677 cm^3
• 极化性: 30.795277 Å^3
• 极化表面积: 75.27 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: 2
• Log P: 0.79
• LOG S: -2.04
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5