N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase编号: 825978
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)Cc1cn(cc1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cc1ccn(c1)C)C
• InChI: InChI=1S/C20H25N3O/c1-5-18-14(3)17-9-13(2)8-16(20(17)22-18)11-21-19(24)10-15-6-7-23(4)12-15/h6-9,12,22H,5,10-11H2,1-4H3,(H,21,24)
• InChIKey: PSUPJKUSZUHKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.997459
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.9034493
• LogD (pH = 7.4): 3.9034493
• Log P: 3.9034493
• 摩尔折射率: 99.1952 cm^3
• 极化性: 38.489445 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: 3.19
• LOG S: -4.28
• 极化表面积: 49.82 Å^2
• 可自由旋转的化学键: 5