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

• ChemBase编号: 658425
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCCC1CCCCCC1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCCC1CCCCCC1
• InChI: InChI=1S/C19H31N3O3/c23-16-8-5-11-22(13-16)14-17-12-18(21-25-17)19(24)20-10-9-15-6-3-1-2-4-7-15/h12,15-16,23H,1-11,13-14H2,(H,20,24)
• InChIKey: JAMRPLLGBHXVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cycloheptylethyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-cycloheptylethyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-cycloheptylethyl)-5-[(3-hydroxy-1-piperidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.215974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.89652324
• LogD (pH = 7.4): 2.2277732
• Log P: 2.3602853
• 摩尔折射率: 98.0508 cm^3
• 极化性: 37.481316 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 3.16
• LOG S: -3.68
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6