5-(3,4-difluorophenoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 332308
• 分子式: C20H18F2N2O4
• 平均质量: 388.3647264
• 单一同位素质量: 388.12346351
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H18F2N2O4/c1-24(11-13-4-3-5-14(8-13)26-2)20(25)19-10-16(28-23-19)12-27-15-6-7-17(21)18(22)9-15/h3-10H,11-12H2,1-2H3
• InChIKey: NMUDOMWSKSSNPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-(3-methoxybenzyl)-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3606427
• LogD (pH = 7.4): 3.3606427
• Log P: 3.3606427
• 摩尔折射率: 98.4617 cm^3
• 极化性: 36.521847 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: 3.3
• LOG S: -4.24
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6