3-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 715140
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C1(=O)NC(Cc2nc(no2)CC2CCN(CC2)C)c2c1cccc2
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C18H22N4O2/c1-22-8-6-12(7-9-22)10-16-20-17(24-21-16)11-15-13-4-2-3-5-14(13)18(23)19-15/h2-5,12,15H,6-11H2,1H3,(H,19,23)
• InChIKey: BPSJOXNQXCFCAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3-dihydroisoindol-1-one
• 别名: 3-({3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 13.90155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3331099
• LogD (pH = 7.4): 0.37627277
• Log P: 1.8358951
• 摩尔折射率: 92.4388 cm^3
• 极化性: 34.43514 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 0.76
• LOG S: -2.23
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4