2-(3-fluorophenoxymethyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 728748
• 分子式: C21H21FN2O4
• 平均质量: 384.4008432
• 单一同位素质量: 384.14853538
• SMILES: c1(C(=O)N(C(c2c(OC)cccc2)C)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: COc1ccccc1C(N(C(=O)c1coc(n1)COc1cccc(c1)F)C)C
• InChI: InChI=1S/C21H21FN2O4/c1-14(17-9-4-5-10-19(17)26-3)24(2)21(25)18-12-28-20(23-18)13-27-16-8-6-7-15(22)11-16/h4-12,14H,13H2,1-3H3
• InChIKey: DSSQZIZTDBTPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-[1-(2-methoxyphenyl)ethyl]-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): 3.365027
• LogD (pH = 7.4): 3.365027
• Log P: 3.365027
• 摩尔折射率: 101.381 cm^3
• 极化性: 38.599476 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: 3.07
• LOG S: -4.09
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6