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

• ChemBase编号: 789035
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H26N2O5/c1-13-5-6-16(17(9-13)24-4)25-12-18-22-15(11-26-18)19(23)21-14-7-8-27-20(2,3)10-14/h5-6,9,11,14H,7-8,10,12H2,1-4H3,(H,21,23)
• InChIKey: HHQWCUUTFHSDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.334425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.02936
• LogD (pH = 7.4): 2.0293555
• Log P: 2.02936
• 摩尔折射率: 99.8102 cm^3
• 极化性: 38.445232 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.59
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5