2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide

• ChemBase编号: 544970
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: S(=O)(=O)(N(CCNC(=O)CC1c2c(CC1)cccc2)C)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N2O3S/c1-17(21(2,19)20)10-9-16-15(18)11-13-8-7-12-5-3-4-6-14(12)13/h3-6,13H,7-11H2,1-2H3,(H,16,18)
• InChIKey: FUHMMZXZCBDEDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.516045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5495884
• LogD (pH = 7.4): 0.5495885
• Log P: 0.5495885
• 摩尔折射率: 82.3644 cm^3
• 极化性: 32.630726 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: 1.56
• LOG S: -2.8
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5