N-(2,3-dihydro-1H-inden-2-yl)-2-(3,4-dimethoxyphenyl)-N-methylacetamide

• ChemBase编号: 400177
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C(=O)(N(C1Cc2c(C1)cccc2)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H23NO3/c1-21(17-12-15-6-4-5-7-16(15)13-17)20(22)11-14-8-9-18(23-2)19(10-14)24-3/h4-10,17H,11-13H2,1-3H3
• InChIKey: WGWIXYOADXLBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-(3,4-dimethoxyphenyl)-N-methylacetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-(3,4-dimethoxyphenyl)-N-methylacetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-(3,4-dimethoxyphenyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.048851
• LogD (pH = 7.4): 3.048851
• Log P: 3.048851
• 摩尔折射率: 94.255 cm^3
• 极化性: 36.482185 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 3.02
• LOG S: -4.15
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5