3-(diphenylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 337614
• 分子式: C24H18F3N3O2
• 平均质量: 437.4138296
• 单一同位素质量: 437.13511149
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1onc(c1)C(c1ccccc1)c1ccccc1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C24H18F3N3O2/c25-24(26,27)22(18-13-7-8-14-28-18)29-23(31)20-15-19(30-32-20)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,21-22H,(H,29,31)
• InChIKey: WDAIIXGVVGASIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(diphenylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-(diphenylmethyl)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 8.723355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.72154
• LogD (pH = 7.4): 4.7120175
• Log P: 4.729934
• 摩尔折射率: 112.4644 cm^3
• 极化性: 41.669197 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -7.49
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6