2-(1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 837670
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1c(noc1C)C1CCN(C(=O)Cc2noc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(n1)C)Cc1noc2c1cccc2
• InChI: InChI=1S/C17H18N4O3/c1-11-18-17(20-23-11)12-6-8-21(9-7-12)16(22)10-14-13-4-2-3-5-15(13)24-19-14/h2-5,12H,6-10H2,1H3
• InChIKey: LDQHCWKRLDUEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
• 别名: 3-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.002637
• LogD (pH = 7.4): 2.002637
• Log P: 2.002637
• 摩尔折射率: 87.8563 cm^3
• 极化性: 33.688313 Å^3
• 极化表面积: 85.26 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: 0.89
• LOG S: -2.34
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3