N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 670182
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc2nc[nH]c2cc1)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNC(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H22N4O2/c23-17-7-12(10-22(17)14-3-1-2-4-14)9-19-18(24)13-5-6-15-16(8-13)21-11-20-15/h5-6,8,11-12,14H,1-4,7,9-10H2,(H,19,24)(H,20,21)
• InChIKey: DUDCQQLTKGRDIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.759789
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7228069
• LogD (pH = 7.4): 0.81956923
• Log P: 0.821017
• 摩尔折射率: 90.5516 cm^3
• 极化性: 35.643856 Å^3
• 极化表面积: 78.09 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: 0.93
• LOG S: -2.37
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4