2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide

• ChemBase编号: 474704
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)CC1c2c(CC1)cccc2
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C20H21NO3/c1-21(13-19(23)15-8-10-17(22)11-9-15)20(24)12-16-7-6-14-4-2-3-5-18(14)16/h2-5,8-11,16,22H,6-7,12-13H2,1H3
• InChIKey: WAJSPKBWJOPZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.7292504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9588068
• LogD (pH = 7.4): 2.7958133
• Log P: 2.961344
• 摩尔折射率: 93.2524 cm^3
• 极化性: 35.708706 Å^3
• 极化表面积: 57.61 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: 3.19
• LOG S: -3.7
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5