N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-methoxy-2-methylpropanamide

• ChemBase编号: 628734
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C(OC)(C)C)C)c1ccccc1
• Canonical SMILES: COC(C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)(C)C
• InChI: InChI=1S/C22H26N2O2/c1-14-11-17(13-23-21(25)22(3,4)26-5)20-18(12-14)15(2)19(24-20)16-9-7-6-8-10-16/h6-12,24H,13H2,1-5H3,(H,23,25)
• InChIKey: LKPQLGBHRNBBHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-methoxy-2-methylpropanamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.48203
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.438101
• LogD (pH = 7.4): 4.438101
• Log P: 4.438101
• 摩尔折射率: 105.8184 cm^3
• 极化性: 43.040268 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.05
• LOG S: -5.21
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5