2-(3-methyl-1,2-oxazol-5-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 747961
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cc2onc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Cc1onc(c1)C
• InChI: InChI=1S/C17H17N5O3/c1-11-9-12(24-20-11)10-15(23)22-8-4-6-14(22)17-19-16(21-25-17)13-5-2-3-7-18-13/h2-3,5,7,9,14H,4,6,8,10H2,1H3
• InChIKey: JHZFOLCTVBKWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• 别名: 2-(5-{1-[(3-methyl-5-isoxazolyl)acetyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6092259
• LogD (pH = 7.4): 1.6092306
• Log P: 1.6092308
• 摩尔折射率: 99.6164 cm^3
• 极化性: 33.757133 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.01
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4