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

• ChemBase编号: 378937
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C21H20N2O4/c1-25-16-8-5-9-17(12-16)26-14-19-22-18(13-27-19)20(24)23-21(10-11-21)15-6-3-2-4-7-15/h2-9,12-13H,10-11,14H2,1H3,(H,23,24)
• InChIKey: NOUALFNGCUDZFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.919985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9714072
• LogD (pH = 7.4): 2.9713957
• Log P: 2.9714072
• 摩尔折射率: 98.9499 cm^3
• 极化性: 38.174343 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 3.72
• LOG S: -4.65
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6