N-[(4-fluorophenyl)methyl]-2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 532322
• 分子式: C21H21FN2O4
• 平均质量: 384.4008432
• 单一同位素质量: 384.14853538
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H21FN2O4/c1-14-4-9-18(19(10-14)26-3)27-13-20-23-17(12-28-20)21(25)24(2)11-15-5-7-16(22)8-6-15/h4-10,12H,11,13H2,1-3H3
• InChIKey: LHGFPLJFNCVBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(4-fluorobenzyl)-2-[(2-methoxy-4-methylphenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4618735
• LogD (pH = 7.4): 3.4618735
• Log P: 3.4618735
• 摩尔折射率: 102.0034 cm^3
• 极化性: 38.526756 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 2.94
• LOG S: -3.97
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6