5-(3-acetylphenoxymethyl)-N-cyclohexyl-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 653750
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(C(=O)N(C2CCCCC2)CC#C)noc(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: C#CCN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C1CCCCC1
• InChI: InChI=1S/C22H24N2O4/c1-3-12-24(18-9-5-4-6-10-18)22(26)21-14-20(28-23-21)15-27-19-11-7-8-17(13-19)16(2)25/h1,7-8,11,13-14,18H,4-6,9-10,12,15H2,2H3
• InChIKey: LGTKUBPLJMTFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-cyclohexyl-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-cyclohexyl-N-(prop-2-yn-1-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-cyclohexyl-N-2-propyn-1-yl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0934381
• LogD (pH = 7.4): 3.0934381
• Log P: 3.0934381
• 摩尔折射率: 105.9503 cm^3
• 极化性: 39.76605 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.67
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8