3-(diphenylmethyl)-N-(1,2-oxazol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 773714
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: C1(=NOC(C1)C(=O)NCc1nocc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)C(c1ccccc1)c1ccccc1)NCc1nocc1
• InChI: InChI=1S/C21H19N3O3/c25-21(22-14-17-11-12-26-23-17)19-13-18(24-27-19)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,19-20H,13-14H2,(H,22,25)
• InChIKey: ARCBZBOYURELHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-N-(1,2-oxazol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(diphenylmethyl)-N-(1,2-oxazol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(diphenylmethyl)-N-(3-isoxazolylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.68512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2189105
• LogD (pH = 7.4): 3.2203355
• Log P: 3.2203555
• 摩尔折射率: 100.1117 cm^3
• 极化性: 38.44335 Å^3
• 极化表面积: 76.72 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.05
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6