2-(2,3-difluorophenoxymethyl)-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 477791
• 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)NCC1CN(C(C)C)CCC1
• Canonical SMILES: CC(N1CCCC(C1)CNC(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C20H25F2N3O3/c1-13(2)25-8-4-5-14(10-25)9-23-20(26)16-11-28-18(24-16)12-27-17-7-3-6-15(21)19(17)22/h3,6-7,11,13-14H,4-5,8-10,12H2,1-2H3,(H,23,26)
• InChIKey: BEDBSEFWTJQTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-[(1-isopropylpiperidin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-[(1-isopropyl-3-piperidinyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.214298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7322737
• LogD (pH = 7.4): 0.67663014
• Log P: 2.6030226
• 摩尔折射率: 100.5438 cm^3
• 极化性: 38.073135 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: 3.04
• LOG S: -4.41
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6