N-methyl-3-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 336929
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nc(no1)CN1C(c2nc3c([nH]2)cc(cc3)C)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C17H20N6O2/c1-10-5-6-11-12(8-10)20-15(19-11)13-4-3-7-23(13)9-14-21-17(25-22-14)16(24)18-2/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: SSFAHTWMDNRORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-methyl-3-{[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: N-methyl-3-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.311488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6825541
• LogD (pH = 7.4): 1.8688968
• Log P: 1.871951
• 摩尔折射率: 93.3574 cm^3
• 极化性: 35.8102 Å^3
• 极化表面积: 99.94 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: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.95
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 4