2-(2,3-difluorophenoxymethyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 772902
• 分子式: C20H25F2N3O3
• 平均质量: 393.4276064
• 单一同位素质量: 393.18639812
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C20H25F2N3O3/c1-25(2)20(9-4-3-5-10-20)13-23-19(26)15-11-28-17(24-15)12-27-16-8-6-7-14(21)18(16)22/h6-8,11H,3-5,9-10,12-13H2,1-2H3,(H,23,26)
• InChIKey: ANDFGARUVBBZNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-{[1-(dimethylamino)cyclohexyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.195051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3353985
• LogD (pH = 7.4): 0.97149944
• Log P: 3.0423598
• 摩尔折射率: 100.129 cm^3
• 极化性: 38.073128 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.17
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6