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

• ChemBase编号: 454804
• 分子式: C20H18F2N2O4
• 平均质量: 388.3647264
• 单一同位素质量: 388.12346351
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C20H18F2N2O4/c1-24(10-13-5-3-6-14(9-13)26-2)20(25)16-11-28-18(23-16)12-27-17-8-4-7-15(21)19(17)22/h3-9,11H,10,12H2,1-2H3
• InChIKey: PSGPTFKEDZJMGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-(3-methoxybenzyl)-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): 3.0911539
• LogD (pH = 7.4): 3.091154
• Log P: 3.091154
• 摩尔折射率: 97.1786 cm^3
• 极化性: 36.51821 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: 2.68
• LOG S: -3.73
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6