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

• ChemBase编号: 855641
• 分子式: C23H22ClN3O
• 平均质量: 391.89328
• 单一同位素质量: 391.14514002
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)Cc1cn(cc1)C)Cl)c1ccccc1
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H22ClN3O/c1-15-20-12-19(24)11-18(13-25-21(28)10-16-8-9-27(2)14-16)23(20)26-22(15)17-6-4-3-5-7-17/h3-9,11-12,14,26H,10,13H2,1-2H3,(H,25,28)
• InChIKey: OSAZBWQCNCDKJF-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-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.073656
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 4.8392153
• LogD (pH = 7.4): 4.8392153
• Log P: 4.8392153
• 摩尔折射率: 114.2988 cm^3
• 极化性: 45.94244 Å^3
• 极化表面积: 49.82 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: 1
• 质子供体: 2
• Log P: 4.43
• LOG S: -5.84
• 极化表面积: 49.82 Å^2
• 可自由旋转的化学键: 5