N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 692290
• 分子式: C16H19ClN2O3
• 平均质量: 322.78666
• 单一同位素质量: 322.10842016
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCOCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H19ClN2O3/c1-3-14-19-11(2)15(22-14)16(20)18-8-9-21-10-12-4-6-13(17)7-5-12/h4-7H,3,8-10H2,1-2H3,(H,18,20)
• InChIKey: YJJLQKNLKZUUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9141245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.145967
• LogD (pH = 7.4): 2.1459675
• Log P: 2.1459677
• 摩尔折射率: 84.74 cm^3
• 极化性: 32.246655 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.42
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7