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

• ChemBase编号: 359470
• 分子式: C21H18F2N4O3
• 平均质量: 412.3894264
• 单一同位素质量: 412.1346969
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C21H18F2N4O3/c22-16-6-3-7-17(23)20(16)29-13-15-11-18(26-30-15)21(28)24-9-4-10-27-19-8-2-1-5-14(19)12-25-27/h1-3,5-8,11-12H,4,9-10,13H2,(H,24,28)
• InChIKey: KTRJNUFKTZZECJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.17979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8785696
• LogD (pH = 7.4): 2.8785768
• Log P: 2.8785832
• 摩尔折射率: 116.6747 cm^3
• 极化性: 40.088722 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.64
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8