5-(2,4-difluorophenoxymethyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 508426
• 分子式: C19H17F2N3O3
• 平均质量: 373.3533864
• 单一同位素质量: 373.12379786
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C19H17F2N3O3/c1-24(9-7-14-4-2-3-8-22-14)19(25)17-11-15(27-23-17)12-26-18-6-5-13(20)10-16(18)21/h2-6,8,10-11H,7,9,12H2,1H3
• InChIKey: ZTEYMKYIEQDAPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.6185417
• Log P: 2.619126
• 摩尔折射率: 94.0188 cm^3
• 极化性: 34.953552 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5751534

Provided by Chembridge

• Log P: 1.67
• LOG S: -4.45
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0