N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-3-oxo-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 334935
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C)CCOC)c2c(C(=O)C1)cccc2
• Canonical SMILES: COCCN(C(=O)C1CC(=O)c2c1cccc2)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H23NO3/c1-15-7-9-16(10-8-15)14-22(11-12-25-2)21(24)19-13-20(23)18-6-4-3-5-17(18)19/h3-10,19H,11-14H2,1-2H3
• InChIKey: HKYIIVGANNJINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
• 别名: N-(2-methoxyethyl)-N-(4-methylbenzyl)-3-oxoindane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.324191
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.890629
• LogD (pH = 7.4): 2.890629
• Log P: 2.890629
• 摩尔折射率: 98.2785 cm^3
• 极化性: 37.63631 Å^3
• 极化表面积: 46.61 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: 3.23
• LOG S: -4.42
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6