N-[(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 531909
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(cc(o1)CN1CC(CNC(=O)c2nocc2)CCC1)C(C)C
• Canonical SMILES: CC(c1noc(c1)CN1CCCC(C1)CNC(=O)c1nocc1)C
• InChI: InChI=1S/C17H24N4O3/c1-12(2)16-8-14(24-20-16)11-21-6-3-4-13(10-21)9-18-17(22)15-5-7-23-19-15/h5,7-8,12-13H,3-4,6,9-11H2,1-2H3,(H,18,22)
• InChIKey: WBKUOLYKMJATQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: N-({1-[(3-isopropylisoxazol-5-yl)methyl]piperidin-3-yl}methyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.315756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4747646
• LogD (pH = 7.4): 1.2318217
• Log P: 1.7108334
• 摩尔折射率: 90.9984 cm^3
• 极化性: 33.91629 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.09
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6