1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 732805
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1c(noc1C1CCCC1)Cn1c(=O)c(ccc1)OC
• Canonical SMILES: COc1cccn(c1=O)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C14H17N3O3/c1-19-11-7-4-8-17(14(11)18)9-12-15-13(20-16-12)10-5-2-3-6-10/h4,7-8,10H,2-3,5-6,9H2,1H3
• InChIKey: HJQJVKXCOYTRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-methoxypyridin-2-one
• 别名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.073863
• LogD (pH = 7.4): 2.073863
• Log P: 2.073863
• 摩尔折射率: 75.4419 cm^3
• 极化性: 27.475332 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.21
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4