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

• ChemBase编号: 409514
• 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)CC)C)c1ccccc1
• Canonical SMILES: CCC(C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)OC
• InChI: InChI=1S/C22H26N2O2/c1-5-19(26-4)22(25)23-13-17-11-14(2)12-18-15(3)20(24-21(17)18)16-9-7-6-8-10-16/h6-12,19,24H,5,13H2,1-4H3,(H,23,25)
• InChIKey: AOONOFPKIOQMRB-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-methoxybutanamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-methoxybutanamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-methoxybutanamide

理论计算性质

JChem

• Acid pKa: 14.595887
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.5278573
• LogD (pH = 7.4): 4.5278573
• Log P: 4.5278573
• 摩尔折射率: 105.6291 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.23
• LOG S: -5.37
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 6