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

• ChemBase编号: 505021
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C(N(C)C)C)C)c1ccccc1
• Canonical SMILES: CN(C(C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)C)C
• InChI: InChI=1S/C22H27N3O/c1-14-11-18(13-23-22(26)16(3)25(4)5)21-19(12-14)15(2)20(24-21)17-9-7-6-8-10-17/h6-12,16,24H,13H2,1-5H3,(H,23,26)
• InChIKey: LUYNWRUAOGWKPA-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-(dimethylamino)propanamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(dimethylamino)propanamide
• 别名: 2-(dimethylamino)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.632026
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.789226
• LogD (pH = 7.4): 3.5211294
• Log P: 4.070955
• 摩尔折射率: 108.0807 cm^3
• 极化性: 43.92323 Å^3
• 极化表面积: 48.13 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: 4.16
• LOG S: -5.3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5