4-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase编号: 790552
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(noc(c1)C)C1N(Cc2c3c(non3)ccc2)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1cccc2c1non2
• InChI: InChI=1S/C15H16N4O2/c1-10-8-13(16-20-10)14-6-3-7-19(14)9-11-4-2-5-12-15(11)18-21-17-12/h2,4-5,8,14H,3,6-7,9H2,1H3
• InChIKey: YTSAHRFSORADGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 4-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37173265
• LogD (pH = 7.4): 1.958756
• Log P: 2.2524707
• 摩尔折射率: 78.6459 cm^3
• 极化性: 30.312586 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.48
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 3