N,5-dimethyl-N-[(4-phenoxyphenyl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 590645
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)ncoc1C
• Canonical SMILES: CN(C(=O)c1ncoc1C)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H18N2O3/c1-14-18(20-13-23-14)19(22)21(2)12-15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3
• InChIKey: HRPHBPKNZBGYDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(4-phenoxyphenyl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(4-phenoxyphenyl)methyl]-1,3-oxazole-4-carboxamide
• 别名: N,5-dimethyl-N-(4-phenoxybenzyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0233016
• LogD (pH = 7.4): 3.0233016
• Log P: 3.0233016
• 摩尔折射率: 91.2703 cm^3
• 极化性: 34.5157 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.74
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5