2-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 790788
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c([nH]c2c1cc(C(=O)NC1CC(=O)N(C1)CCCc1ccccc1)cc2)C
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C22H24N4O2/c1-15-23-19-10-9-17(12-20(19)24-15)22(28)25-18-13-21(27)26(14-18)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18H,5,8,11,13-14H2,1H3,(H,23,24)(H,25,28)
• InChIKey: BQTWCMLZQLEUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8699204
• LogD (pH = 7.4): 2.152919
• Log P: 2.1582358
• 摩尔折射率: 107.4537 cm^3
• 极化性: 42.208103 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.7
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6