5-(3,4-difluorophenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 343483
• 分子式: C18H15F2N3O3
• 平均质量: 359.3268064
• 单一同位素质量: 359.1081478
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)Cc1cccnc1
• InChI: InChI=1S/C18H15F2N3O3/c1-23(10-12-3-2-6-21-9-12)18(24)17-8-14(26-22-17)11-25-13-4-5-15(19)16(20)7-13/h2-9H,10-11H2,1H3
• InChIKey: PXTGKCGWYLQHAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-methyl-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2283676
• LogD (pH = 7.4): 2.2996318
• Log P: 2.3006415
• 摩尔折射率: 89.8416 cm^3
• 极化性: 33.12808 Å^3
• 极化表面积: 68.46 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: 1.89
• LOG S: -3.53
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6