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

• ChemBase编号: 589656
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cc2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H19N5O3/c1-11-13(12(2)25-21-11)10-16(24)23-9-5-7-15(23)18-20-17(22-26-18)14-6-3-4-8-19-14/h3-4,6,8,15H,5,7,9-10H2,1-2H3
• InChIKey: FTGDJYFFDGHBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• 别名: 2-(5-{1-[(3,5-dimethyl-4-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): 1.8900807
• LogD (pH = 7.4): 1.8901275
• Log P: 1.8901281
• 摩尔折射率: 104.8886 cm^3
• 极化性: 35.51352 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: 0.86
• LOG S: -2.51
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4