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

• ChemBase编号: 759966
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(CC1CCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCC(CC1)O)CC1CCCCC1
• InChI: InChI=1S/C19H31N3O3/c1-2-22(13-15-6-4-3-5-7-15)19(24)18-12-17(25-20-18)14-21-10-8-16(23)9-11-21/h12,15-16,23H,2-11,13-14H2,1H3
• InChIKey: JQORSMCTXPXBIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.15

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28860715
• LogD (pH = 7.4): 1.56024
• Log P: 1.6721827
• 摩尔折射率: 98.6379 cm^3
• 极化性: 37.481262 Å^3
• 极化表面积: 69.81 Å^2