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

• ChemBase编号: 835668
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(onc1CC1CCN(CC1)CCC)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C18H23N5O2/c1-2-7-23-8-5-12(6-9-23)10-16-21-17(25-22-16)13-3-4-14-15(11-13)20-18(24)19-14/h3-4,11-12H,2,5-10H2,1H3,(H2,19,20,24)
• InChIKey: CRNAQVADMWRXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,3-dihydro-1,3-benzodiazol-2-one
• 别名: 5-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.488791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27009943
• LogD (pH = 7.4): 1.1712865
• Log P: 3.1891031
• 摩尔折射率: 109.9109 cm^3
• 极化性: 36.447025 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.24
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5