N-[3-(3,5-dimethylphenoxy)propyl]-3-(3-hydroxy-1,2-oxazol-5-yl)-N-methylpropanamide

• ChemBase编号: 369712
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: n1c(cc(o1)CCC(=O)N(CCCOc1cc(cc(c1)C)C)C)O
• Canonical SMILES: Oc1noc(c1)CCC(=O)N(CCCOc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C18H24N2O4/c1-13-9-14(2)11-16(10-13)23-8-4-7-20(3)18(22)6-5-15-12-17(21)19-24-15/h9-12H,4-8H2,1-3H3,(H,19,21)
• InChIKey: RIZBAEGHSCBYEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethylphenoxy)propyl]-3-(3-hydroxy-1,2-oxazol-5-yl)-N-methylpropanamide
• IUPAC传统名: N-[3-(3,5-dimethylphenoxy)propyl]-3-(3-hydroxy-1,2-oxazol-5-yl)-N-methylpropanamide
• 别名: N-[3-(3,5-dimethylphenoxy)propyl]-3-(3-hydroxyisoxazol-5-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7210822
• LogD (pH = 7.4): 1.5105604
• Log P: 2.8463557
• 摩尔折射率: 92.8501 cm^3
• 极化性: 34.837715 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.15
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8