N-(2,3-dihydro-1H-inden-2-yl)-2-(dimethylamino)-2-(4-methylphenyl)acetamide

• ChemBase编号: 640230
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: C(=O)(NC1Cc2c(C1)cccc2)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H24N2O/c1-14-8-10-15(11-9-14)19(22(2)3)20(23)21-18-12-16-6-4-5-7-17(16)13-18/h4-11,18-19H,12-13H2,1-3H3,(H,21,23)
• InChIKey: CWPVQFVEBQAOMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.548646
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7721831
• LogD (pH = 7.4): 3.3565536
• Log P: 3.647527
• 摩尔折射率: 94.5381 cm^3
• 极化性: 36.612022 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.5
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4