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

• ChemBase编号: 632543
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N(C(c2ccccc2)C)CC)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCC(CC1)O)C(c1ccccc1)C
• InChI: InChI=1S/C20H27N3O3/c1-3-23(15(2)16-7-5-4-6-8-16)20(25)19-13-18(26-21-19)14-22-11-9-17(24)10-12-22/h4-8,13,15,17,24H,3,9-12,14H2,1-2H3
• InChIKey: SRLHKMXSLGKALA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-(1-phenylethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-(1-phenylethyl)-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]-N-(1-phenylethyl)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): 0.31554896
• LogD (pH = 7.4): 1.5870471
• Log P: 1.6989475
• 摩尔折射率: 101.9243 cm^3
• 极化性: 38.58055 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: -0.36
• LOG S: -2.81
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6