2-(1H-1,3-benzodiazol-1-ylmethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 524606
• 分子式: C20H15F3N4O3
• 平均质量: 416.3533096
• 单一同位素质量: 416.10962502
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C20H15F3N4O3/c21-20(22,23)30-14-5-3-4-13(8-14)9-24-19(28)16-11-29-18(26-16)10-27-12-25-15-6-1-2-7-17(15)27/h1-8,11-12H,9-10H2,(H,24,28)
• InChIKey: QSDNKXWHSHXQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-[3-(trifluoromethoxy)benzyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.342898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5608447
• LogD (pH = 7.4): 3.832978
• Log P: 3.8384624
• 摩尔折射率: 95.8002 cm^3
• 极化性: 38.058743 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.91
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6