5-(2,4-difluorophenoxymethyl)-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 344128
• 分子式: C21H18F2N4O3
• 平均质量: 412.3894264
• 单一同位素质量: 412.1346969
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)c1noc(c1)COc1c(cc(cc1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C21H18F2N4O3/c1-13-18(27-8-4-3-5-20(27)24-13)11-26(2)21(28)17-10-15(30-25-17)12-29-19-7-6-14(22)9-16(19)23/h3-10H,11-12H2,1-2H3
• InChIKey: WFXNUEUCTBQFMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6858732
• LogD (pH = 7.4): 2.3340104
• Log P: 2.3559887
• 摩尔折射率: 106.3459 cm^3
• 极化性: 38.73776 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -5.03
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6