3-(diphenylmethyl)-N-(quinolin-3-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 371764
• 分子式: C27H21N3O2
• 平均质量: 419.47454
• 单一同位素质量: 419.16337693
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1onc(c1)C(c1ccccc1)c1ccccc1)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C27H21N3O2/c31-27(29-18-19-15-22-13-7-8-14-23(22)28-17-19)25-16-24(30-32-25)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-17,26H,18H2,(H,29,31)
• InChIKey: DGFPAVKWQPTQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-N-(quinolin-3-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(diphenylmethyl)-N-(quinolin-3-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-(diphenylmethyl)-N-(3-quinolinylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.3415985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.83734
• LogD (pH = 7.4): 4.8564425
• Log P: 4.8567367
• 摩尔折射率: 123.8694 cm^3
• 极化性: 48.176815 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -7.46
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6