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

• ChemBase编号: 345665
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C(OC)(C)C)Cl)c1ccccc1
• Canonical SMILES: COC(C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1)(C)C
• InChI: InChI=1S/C21H23ClN2O2/c1-13-17-11-16(22)10-15(12-23-20(25)21(2,3)26-4)19(17)24-18(13)14-8-6-5-7-9-14/h5-11,24H,12H2,1-4H3,(H,23,25)
• InChIKey: RQDBUHMZXFNOCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.669361
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.528724
• LogD (pH = 7.4): 4.5287237
• Log P: 4.528724
• 摩尔折射率: 105.582 cm^3
• 极化性: 43.07435 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: 4.37
• LOG S: -5.64
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5