2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 726814
• 分子式: C18H13F3N4O3
• 平均质量: 390.3160296
• 单一同位素质量: 390.09397496
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C18H13F3N4O3/c19-18(20,21)16(14-6-3-7-27-14)24-17(26)12-9-28-15(23-12)8-25-10-22-11-4-1-2-5-13(11)25/h1-7,9-10,16H,8H2,(H,24,26)
• InChIKey: YQEWKOHJCPQPCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.30947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.204117
• LogD (pH = 7.4): 2.4322462
• Log P: 2.4824607
• 摩尔折射率: 90.2411 cm^3
• 极化性: 34.336212 Å^3
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.14
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 5