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

• ChemBase编号: 818702
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(onc(c1)C)C1N(Cc2c3c(non3)ccc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cccc2c1non2
• InChI: InChI=1S/C15H16N4O2/c1-10-8-14(20-16-10)13-6-3-7-19(13)9-11-4-2-5-12-15(11)18-21-17-12/h2,4-5,8,13H,3,6-7,9H2,1H3
• InChIKey: AICMHRINUCOUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 4-{[2-(3-methylisoxazol-5-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): -0.66573614
• LogD (pH = 7.4): 1.1048139
• Log P: 1.8706197
• 摩尔折射率: 78.4123 cm^3
• 极化性: 30.31026 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