4-[(2-methylpyrrolidin-1-yl)methyl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide

• ChemBase编号: 765945
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1C(=O)Cc2c1ccc(NC(=O)c1ccc(CN3C(CCC3)C)cc1)c2
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)c1ccc(cc1)CN1CCCC1C
• InChI: InChI=1S/C21H23N3O2/c1-14-3-2-10-24(14)13-15-4-6-16(7-5-15)21(26)22-18-8-9-19-17(11-18)12-20(25)23-19/h4-9,11,14H,2-3,10,12-13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: AVNQCOUADKMHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyrrolidin-1-yl)methyl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide
• IUPAC传统名: 4-[(2-methylpyrrolidin-1-yl)methyl]-N-(2-oxo-1,3-dihydroindol-5-yl)benzamide
• 别名: 4-[(2-methylpyrrolidin-1-yl)methyl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.06857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.40288433
• LogD (pH = 7.4): 1.0154115
• Log P: 2.9277043
• 摩尔折射率: 105.6209 cm^3
• 极化性: 38.92473 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.63
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4