N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-5-ethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 846234
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(noc(c1)CC)C(=O)NCC(N1CCCCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCc1onc(c1)C(=O)NCC(c1ccc(cc1)Cl)N1CCCCC1
• InChI: InChI=1S/C19H24ClN3O2/c1-2-16-12-17(22-25-16)19(24)21-13-18(23-10-4-3-5-11-23)14-6-8-15(20)9-7-14/h6-9,12,18H,2-5,10-11,13H2,1H3,(H,21,24)
• InChIKey: IYCNQPGHHSRXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-5-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(piperidin-1-yl)ethyl]-5-ethyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-5-ethylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.394263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1759737
• LogD (pH = 7.4): 3.6023467
• Log P: 3.777337
• 摩尔折射率: 100.0255 cm^3
• 极化性: 37.917088 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.99
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6