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

• ChemBase编号: 860575
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2nc(no2)CCC)CCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H23N5O/c1-3-5-16-21-17(24-22-16)11-23-9-4-6-15(23)18-19-13-8-7-12(2)10-14(13)20-18/h7-8,10,15H,3-6,9,11H2,1-2H3,(H,19,20)
• InChIKey: QWKLDEJVTZQGFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.259414
• LogD (pH = 7.4): 3.7307074
• Log P: 3.7415154
• 摩尔折射率: 93.5737 cm^3
• 极化性: 36.555607 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.99
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3