N-(2,2-dimethyloxan-4-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 380395
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H22N2O4/c1-18(2)10-13(8-9-24-18)19-17(21)15-11-23-16(20-15)12-22-14-6-4-3-5-7-14/h3-7,11,13H,8-10,12H2,1-2H3,(H,19,21)
• InChIKey: ZKDAMPREKLPRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.334429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.67361
• LogD (pH = 7.4): 1.6736056
• Log P: 1.67361
• 摩尔折射率: 88.3058 cm^3
• 极化性: 34.145077 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.91
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5