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

• ChemBase编号: 447105
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H24N2O5/c1-19(2)10-13(7-8-26-19)20-18(22)16-11-25-17(21-16)12-24-15-6-4-5-14(9-15)23-3/h4-6,9,11,13H,7-8,10,12H2,1-3H3,(H,20,22)
• InChIKey: GBTZTPJHDQQUJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.334429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5159386
• LogD (pH = 7.4): 1.5159342
• Log P: 1.5159388
• 摩尔折射率: 94.769 cm^3
• 极化性: 36.68607 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: 2.08
• LOG S: -3.95
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5