N-[2-(4-chlorophenyl)propyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 713347
• 分子式: C15H17ClN2O2
• 平均质量: 292.76068
• 单一同位素质量: 292.09785547
• SMILES: c1(c(nc(o1)C)C)C(=O)NCC(c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)C(CNC(=O)c1oc(nc1C)C)C
• InChI: InChI=1S/C15H17ClN2O2/c1-9(12-4-6-13(16)7-5-12)8-17-15(19)14-10(2)18-11(3)20-14/h4-7,9H,8H2,1-3H3,(H,17,19)
• InChIKey: DOXBLVFVMUUVMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)propyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)propyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-[2-(4-chlorophenyl)propyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.963909
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1460404
• LogD (pH = 7.4): 2.1460414
• Log P: 2.1460414
• 摩尔折射率: 78.2962 cm^3
• 极化性: 29.691431 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.92
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4