2-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 760181
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2nc(on2)c2occc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H19N5O2/c1-12-6-7-13-14(10-12)21-18(20-13)15-4-2-8-24(15)11-17-22-19(26-23-17)16-5-3-9-25-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,20,21)
• InChIKey: KDGHWBNAHHUNEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidin-2-yl)-5-methyl-3H-1,3-benzodiazole
• 别名: 2-(1-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-pyrrolidinyl)-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.61366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.250329
• LogD (pH = 7.4): 3.565337
• Log P: 3.5712419
• 摩尔折射率: 107.3976 cm^3
• 极化性: 38.27359 Å^3
• 极化表面积: 83.98 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: 1
• Log P: 3.03
• LOG S: -3.33
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4