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

• ChemBase编号: 548853
• 分子式: C17H18F2N2O4
• 平均质量: 352.3326264
• 单一同位素质量: 352.12346351
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCC1OCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NCC1CCCCO1
• InChI: InChI=1S/C17H18F2N2O4/c18-12-5-3-6-14(16(12)19)24-10-15-21-13(9-25-15)17(22)20-8-11-4-1-2-7-23-11/h3,5-6,9,11H,1-2,4,7-8,10H2,(H,20,22)
• InChIKey: WTWFHSZYZNAANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.184641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1638336
• LogD (pH = 7.4): 2.1638274
• Log P: 2.1638339
• 摩尔折射率: 84.0618 cm^3
• 极化性: 31.838928 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 2.6
• LOG S: -4.62
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6