5-(2,4-difluorophenoxymethyl)-N-methyl-N-(quinoxalin-6-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 569109
• 分子式: C21H16F2N4O3
• 平均质量: 410.3735464
• 单一同位素质量: 410.11904683
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1cc2nccnc2cc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(Cc1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C21H16F2N4O3/c1-27(11-13-2-4-17-18(8-13)25-7-6-24-17)21(28)19-10-15(30-26-19)12-29-20-5-3-14(22)9-16(20)23/h2-10H,11-12H2,1H3
• InChIKey: XFLKWGVJZVDTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-(quinoxalin-6-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-(quinoxalin-6-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-(6-quinoxalinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8440816
• LogD (pH = 7.4): 2.8441458
• Log P: 2.8441465
• 摩尔折射率: 103.3909 cm^3
• 极化性: 39.660885 Å^3
• 极化表面积: 81.35 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: 2.39
• LOG S: -4.69
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6