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

• ChemBase编号: 579713
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(C(=O)N(C2CCCCCC2)CCCC)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: CCCCN(C(=O)c1noc(c1)CN1CCC(CC1)O)C1CCCCCC1
• InChI: InChI=1S/C21H35N3O3/c1-2-3-12-24(17-8-6-4-5-7-9-17)21(26)20-15-19(27-22-20)16-23-13-10-18(25)11-14-23/h15,17-18,25H,2-14,16H2,1H3
• InChIKey: CLNRLGWMWSNBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-cycloheptyl-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-butyl-N-cycloheptyl-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-butyl-N-cycloheptyl-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): 1.385336
• LogD (pH = 7.4): 2.6569066
• Log P: 2.7688296
• 摩尔折射率: 107.6331 cm^3
• 极化性: 41.15584 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.99
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7