N,2-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 600912
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(C(=O)N(CC(c2cc(O)ccc2)O)CC)c(nc(o1)CC)C
• Canonical SMILES: CCN(C(=O)c1oc(nc1C)CC)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C17H22N2O4/c1-4-15-18-11(3)16(23-15)17(22)19(5-2)10-14(21)12-7-6-8-13(20)9-12/h6-9,14,20-21H,4-5,10H2,1-3H3
• InChIKey: RCAROMGXTZVTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N,2-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N,2-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.361598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2354223
• LogD (pH = 7.4): 1.2307917
• Log P: 1.2354823
• 摩尔折射率: 86.4804 cm^3
• 极化性: 32.73832 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.27
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6