N-(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 615178
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(noc(c1)C)C(=O)Nc1cc(OC23CN(CC2)CCC3)ccc1
• Canonical SMILES: Cc1onc(c1)C(=O)Nc1cccc(c1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C18H21N3O3/c1-13-10-16(20-24-13)17(22)19-14-4-2-5-15(11-14)23-18-6-3-8-21(12-18)9-7-18/h2,4-5,10-11H,3,6-9,12H2,1H3,(H,19,22)
• InChIKey: XSKGGVDOIJXAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-{1-azabicyclo[3.2.1]octan-5-yloxy}phenyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[3-(1-azabicyclo[3.2.1]oct-5-yloxy)phenyl]-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.91888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.263857
• LogD (pH = 7.4): -0.09734613
• Log P: 1.9363699
• 摩尔折射率: 92.2907 cm^3
• 极化性: 34.34789 Å^3
• 极化表面积: 67.6 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: 1.44
• LOG S: -2.82
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4