3-(diphenylmethyl)-N-[2-(furan-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 388826
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: C1(=NOC(C1)C(=O)NCCc1occc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)C(c1ccccc1)c1ccccc1)NCCc1ccco1
• InChI: InChI=1S/C23H22N2O3/c26-23(24-14-13-19-12-7-15-27-19)21-16-20(25-28-21)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,15,21-22H,13-14,16H2,(H,24,26)
• InChIKey: ZQKDENBASVLBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-N-[2-(furan-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(diphenylmethyl)-N-[2-(furan-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(diphenylmethyl)-N-[2-(2-furyl)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.735169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8921614
• LogD (pH = 7.4): 3.8945146
• Log P: 3.8945446
• 摩尔折射率: 106.4482 cm^3
• 极化性: 41.164463 Å^3
• 极化表面积: 63.83 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: 4.49
• LOG S: -4.84
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 7