2-(dimethylamino)-N-methyl-N-(2-phenoxyethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 671570
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1(C(=O)N(CCOc2ccccc2)C)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(C)C)CCOc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-22(2)21(15-17-9-7-8-10-18(17)16-21)20(24)23(3)13-14-25-19-11-5-4-6-12-19/h4-12H,13-16H2,1-3H3
• InChIKey: ZYUOPQSFZMWHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-(2-phenoxyethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-(2-phenoxyethyl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-methyl-N-(2-phenoxyethyl)-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0045257
• LogD (pH = 7.4): 2.7381098
• Log P: 3.293549
• 摩尔折射率: 100.6277 cm^3
• 极化性: 39.1915 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5