5-(2,6-difluorophenoxymethyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 335677
• 分子式: C18H18F2N4O3
• 平均质量: 376.3573264
• 单一同位素质量: 376.1346969
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C
• InChI: InChI=1S/C18H18F2N4O3/c1-3-24-8-7-21-16(24)10-23(2)18(25)15-9-12(27-22-15)11-26-17-13(19)5-4-6-14(17)20/h4-9H,3,10-11H2,1-2H3
• InChIKey: RZMDMZQKAQWODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): 1.51922
• LogD (pH = 7.4): 2.0368376
• Log P: 2.0534945
• 摩尔折射率: 93.9256 cm^3
• 极化性: 34.49215 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -4.06
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6