N-[(3,4-difluorophenyl)methyl]-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 435136
• 分子式: C19H16F2N2O4
• 平均质量: 374.3381464
• 单一同位素质量: 374.10781344
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H16F2N2O4/c1-25-13-3-2-4-14(8-13)26-11-18-23-17(10-27-18)19(24)22-9-12-5-6-15(20)16(21)7-12/h2-8,10H,9,11H2,1H3,(H,22,24)
• InChIKey: XYPOMGATUBAKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(3,4-difluorobenzyl)-2-[(3-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.169157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.867478
• LogD (pH = 7.4): 2.8674715
• Log P: 2.867478
• 摩尔折射率: 92.2819 cm^3
• 极化性: 34.696514 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 3.59
• LOG S: -4.78
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6