5-(2,6-difluorophenoxymethyl)-N-[1-(1H-indol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 836093
• 分子式: C22H19F2N3O3
• 平均质量: 411.4013664
• 单一同位素质量: 411.13944792
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC(Cn1ccc2c1cccc2)C
• Canonical SMILES: CC(Cn1ccc2c1cccc2)NC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C22H19F2N3O3/c1-14(12-27-10-9-15-5-2-3-8-20(15)27)25-22(28)19-11-16(30-26-19)13-29-21-17(23)6-4-7-18(21)24/h2-11,14H,12-13H2,1H3,(H,25,28)
• InChIKey: AXAIJBRZEQXOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[1-(1H-indol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[1-(indol-1-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[2-(1H-indol-1-yl)-1-methylethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.286543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1108985
• LogD (pH = 7.4): 4.1108937
• Log P: 4.1108985
• 摩尔折射率: 106.9802 cm^3
• 极化性: 40.94077 Å^3
• 极化表面积: 69.29 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: 4.29
• LOG S: -6.72
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 7