2-[benzyl(methyl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 694273
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(C(=O)NCC(CO)(C)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: OCC(CNC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)(C)C
• InChI: InChI=1S/C23H30N2O2/c1-22(2,17-26)16-24-21(27)23(13-19-11-7-8-12-20(19)14-23)25(3)15-18-9-5-4-6-10-18/h4-12,26H,13-17H2,1-3H3,(H,24,27)
• InChIKey: SHWGEKHEXQAIQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.982506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8829579
• LogD (pH = 7.4): 2.6567953
• Log P: 3.4918292
• 摩尔折射率: 109.7084 cm^3
• 极化性: 42.819798 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7