N-(2,3-dihydro-1H-inden-1-yl)-2-(dimethylamino)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 845661
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: C1(C(=O)NC2c3c(CC2)cccc3)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NC1CCc2c1cccc2)C
• InChI: InChI=1S/C21H24N2O/c1-23(2)21(13-16-8-3-4-9-17(16)14-21)20(24)22-19-12-11-15-7-5-6-10-18(15)19/h3-10,19H,11-14H2,1-2H3,(H,22,24)
• InChIKey: HQQLLXIHWLHNEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.64
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.440654
• LogD (pH = 7.4): 3.1658256
• Log P: 3.6945207
• 摩尔折射率: 97.3722 cm^3
• 极化性: 37.797836 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.06397
• 质子受体: 2