5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole

• ChemBase编号: 519103
• 分子式: C16H23ClN4O
• 平均质量: 322.83302
• 单一同位素质量: 322.15603906
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C(c2onc(c2)C)CCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCCC1c1onc(c1)C
• InChI: InChI=1S/C16H23ClN4O/c1-3-4-7-15-18-12(16(17)19-15)10-21-8-5-6-13(21)14-9-11(2)20-22-14/h9,13H,3-8,10H2,1-2H3,(H,18,19)
• InChIKey: XTKWJLQRIVQEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole
• IUPAC传统名: 5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3-methyl-1,2-oxazole
• 别名: 5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3-methylisoxazole

理论计算性质

JChem

• Acid pKa: 10.317913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6903373
• LogD (pH = 7.4): 2.4866078
• Log P: 2.515392
• 摩尔折射率: 87.8436 cm^3
• 极化性: 33.690323 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.52
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6