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

• ChemBase编号: 665397
• 分子式: C22H20N2O2S
• 平均质量: 376.4714
• 单一同位素质量: 376.12454889
• SMILES: C1(=NOC(C1)C(=O)NCc1cscc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)C(c1ccccc1)c1ccccc1)NCc1cscc1
• InChI: InChI=1S/C22H20N2O2S/c25-22(23-14-16-11-12-27-15-16)20-13-19(24-26-20)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,15,20-21H,13-14H2,(H,23,25)
• InChIKey: SJOPSRFYZROAMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.937052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.550831
• LogD (pH = 7.4): 4.5547304
• Log P: 4.5547805
• 摩尔折射率: 106.2977 cm^3
• 极化性: 41.105892 Å^3
• 极化表面积: 50.69 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: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.13
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6