2-(2,3-difluorophenoxymethyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 591343
• 分子式: C20H18F2N2O3
• 平均质量: 372.3653264
• 单一同位素质量: 372.12854889
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C20H18F2N2O3/c1-13-6-8-14(9-7-13)10-24(2)20(25)16-11-27-18(23-16)12-26-17-5-3-4-15(21)19(17)22/h3-9,11H,10,12H2,1-2H3
• InChIKey: QPSWJOGFRQFLLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-methyl-N-(4-methylbenzyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7622466
• LogD (pH = 7.4): 3.7622466
• Log P: 3.7622466
• 摩尔折射率: 95.7566 cm^3
• 极化性: 35.71694 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.56
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6