N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-hydroxyacetamide

• ChemBase编号: 364899
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CNC(=O)CO)CC1
• Canonical SMILES: OCC(=O)NCC1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H20N4O2/c20-10-15(21)16-7-11-5-6-19(8-11)9-14-17-12-3-1-2-4-13(12)18-14/h1-4,11,20H,5-10H2,(H,16,21)(H,17,18)
• InChIKey: GRSCADLNVVYUFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-hydroxyacetamide
• IUPAC传统名: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-hydroxyacetamide
• 别名: N-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 11.477405
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3799229
• LogD (pH = 7.4): -0.7741957
• Log P: -0.45556763
• 摩尔折射率: 79.4842 cm^3
• 极化性: 31.997984 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.68
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5