2-(2,3-difluorophenoxymethyl)-N-methyl-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 582981
• 分子式: C18H20F2N2O4
• 平均质量: 366.3592064
• 单一同位素质量: 366.13911357
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1F)F)CC1CCCCO1
• InChI: InChI=1S/C18H20F2N2O4/c1-22(9-12-5-2-3-8-24-12)18(23)14-10-26-16(21-14)11-25-15-7-4-6-13(19)17(15)20/h4,6-7,10,12H,2-3,5,8-9,11H2,1H3
• InChIKey: LDBCZJUCIGYHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-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): 2.3875098
• LogD (pH = 7.4): 2.3875098
• Log P: 2.3875098
• 摩尔折射率: 88.9585 cm^3
• 极化性: 33.653942 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.26
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6