2-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 573651
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: N1(C(=O)CC(NC(=O)c2cc3nc([nH]c3cc2)C)C1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)NC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C19H18N4O2/c1-12-20-16-8-7-13(9-17(16)21-12)19(25)22-14-10-18(24)23(11-14)15-5-3-2-4-6-15/h2-9,14H,10-11H2,1H3,(H,20,21)(H,22,25)
• InChIKey: BSYPWNFQWOUHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-(5-oxo-1-phenyl-3-pyrrolidinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0701798
• LogD (pH = 7.4): 1.3531746
• Log P: 1.3584912
• 摩尔折射率: 93.2627 cm^3
• 极化性: 36.667126 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.69
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3