2-(2,3-difluorophenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 848858
• 分子式: C19H22F2N2O4
• 平均质量: 380.3857864
• 单一同位素质量: 380.15476363
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1F)F)CCC1CCOCC1
• InChI: InChI=1S/C19H22F2N2O4/c1-23(8-5-13-6-9-25-10-7-13)19(24)15-11-27-17(22-15)12-26-16-4-2-3-14(20)18(16)21/h2-4,11,13H,5-10,12H2,1H3
• InChIKey: XJARBAPEBYSDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-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): 2.312754
• LogD (pH = 7.4): 2.312754
• Log P: 2.312754
• 摩尔折射率: 94.0743 cm^3
• 极化性: 35.47163 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: 1.35
• LOG S: -2.85
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7