5-(2,6-difluorophenoxymethyl)-N-methyl-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 388671
• 分子式: C23H18F2N2O3
• 平均质量: 408.3974264
• 单一同位素质量: 408.12854889
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccc2)C)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C23H18F2N2O3/c1-27(13-16-8-4-7-15-6-2-3-9-18(15)16)23(28)21-12-17(30-26-21)14-29-22-19(24)10-5-11-20(22)25/h2-12H,13-14H2,1H3
• InChIKey: SJUWLFWYENXNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-methyl-N-(1-naphthylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5077906
• LogD (pH = 7.4): 4.5077906
• Log P: 4.5077906
• 摩尔折射率: 108.4487 cm^3
• 极化性: 41.367622 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.85
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6