5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 684381
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: c1(=O)n(c2c([nH]1)cc(c1nc(no1)c1nnccc1)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C19H18N6O3/c26-13-6-4-12(5-7-13)25-16-8-3-11(10-15(16)21-19(25)27)18-22-17(24-28-18)14-2-1-9-20-23-14/h1-3,8-10,12-13,26H,4-7H2,(H,21,27)/t12-,13-
• InChIKey: AMUYDHYIAPGJLU-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazol-2-one
• 别名: 1-(trans-4-hydroxycyclohexyl)-5-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.741342
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1471758
• LogD (pH = 7.4): 2.1471756
• Log P: 2.1471775
• 摩尔折射率: 124.2576 cm^3
• 极化性: 38.63356 Å^3
• 极化表面积: 117.27 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: 7
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.19
• 极化表面积: 122.72 Å^2
• 可自由旋转的化学键: 3