N-(2,3-dihydro-1H-inden-2-yl)-5-acetamido-2-hydroxy-N-methylbenzamide

• ChemBase编号: 582699
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cc(ccc1O)NC(=O)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H20N2O3/c1-12(22)20-15-7-8-18(23)17(11-15)19(24)21(2)16-9-13-5-3-4-6-14(13)10-16/h3-8,11,16,23H,9-10H2,1-2H3,(H,20,22)
• InChIKey: JAJTVCFZUDLYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-acetamido-2-hydroxy-N-methylbenzamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-acetamido-2-hydroxy-N-methylbenzamide
• 别名: 5-(acetylamino)-N-(2,3-dihydro-1H-inden-2-yl)-2-hydroxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.137024
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9671798
• LogD (pH = 7.4): 2.8956816
• Log P: 2.9681733
• 摩尔折射率: 94.1211 cm^3
• 极化性: 34.873802 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.24
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3