N-(2,2-dimethylpropyl)-N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 324585
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(CC(C)(C)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCC(CC1)O)CC(C)(C)C
• InChI: InChI=1S/C17H29N3O3/c1-5-20(12-17(2,3)4)16(22)15-10-14(23-18-15)11-19-8-6-13(21)7-9-19/h10,13,21H,5-9,11-12H2,1-4H3
• InChIKey: FMVICZHOSMOFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethylpropyl)-N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,2-dimethylpropyl)-N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2,2-dimethylpropyl)-N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2033682
• LogD (pH = 7.4): 1.0682616
• Log P: 1.1802034
• 摩尔折射率: 91.0352 cm^3
• 极化性: 34.529743 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.25
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6