5-(3-acetylphenoxymethyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 323376
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)c1noc(c1)COc1cccc(c1)C(=O)C)(CC=C)O
• InChI: InChI=1S/C21H24N2O5/c1-4-9-21(26,10-5-2)14-22-20(25)19-12-18(28-23-19)13-27-17-8-6-7-16(11-17)15(3)24/h4-8,11-12,26H,1-2,9-10,13-14H2,3H3,(H,22,25)
• InChIKey: VSXXRKSPADERFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-(2-allyl-2-hydroxy-4-penten-1-yl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.142765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1756642
• LogD (pH = 7.4): 2.1756573
• Log P: 2.1756642
• 摩尔折射率: 106.1467 cm^3
• 极化性: 39.89462 Å^3
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.37
• LOG S: -4.56
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 11