1-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)azepan-2-one

• ChemBase编号: 337754
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1c(noc1C)CC1CCN(C(=O)CN2C(=O)CCCCC2)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C17H26N4O3/c1-13-18-15(19-24-13)11-14-6-9-20(10-7-14)17(23)12-21-8-4-2-3-5-16(21)22/h14H,2-12H2,1H3
• InChIKey: QEHGFQQQBHWWJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.479143
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66737914
• LogD (pH = 7.4): 0.66737956
• Log P: 0.66737956
• 摩尔折射率: 90.1093 cm^3
• 极化性: 33.934452 Å^3
• 极化表面积: 79.54 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: 0.7
• LOG S: -2.24
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4