1-methyl-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1H-indole-6-carboxamide

• ChemBase编号: 531730
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(=O)CC(NC(=O)c2cc3n(ccc3cc2)C)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(CC1=O)NC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H21N3O2/c1-14-3-7-18(8-4-14)24-13-17(12-20(24)25)22-21(26)16-6-5-15-9-10-23(2)19(15)11-16/h3-11,17H,12-13H2,1-2H3,(H,22,26)
• InChIKey: FEBCWEFPKFCBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]indole-6-carboxamide
• 别名: 1-methyl-N-[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.050316
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7850277
• LogD (pH = 7.4): 2.7850277
• Log P: 2.7850277
• 摩尔折射率: 100.9359 cm^3
• 极化性: 39.32658 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.0
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3