2-(2,3-dihydro-1H-inden-1-yl)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide

• ChemBase编号: 381140
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)O)C)CC1c2c(CC1)cccc2
• Canonical SMILES: COc1ccc(cc1O)CN(C(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C20H23NO3/c1-21(13-14-7-10-19(24-2)18(22)11-14)20(23)12-16-9-8-15-5-3-4-6-17(15)16/h3-7,10-11,16,22H,8-9,12-13H2,1-2H3
• InChIKey: BXFDFQUMRSHWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(3-hydroxy-4-methoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.8502445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2959042
• LogD (pH = 7.4): 3.2943964
• Log P: 3.2959235
• 摩尔折射率: 94.4265 cm^3
• 极化性: 36.332745 Å^3
• 极化表面积: 49.77 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: 2.75
• LOG S: -3.92
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5