3-(diphenylmethyl)-N-[3-(methylsulfanyl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 485910
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: C1(=NOC(C1)C(=O)NCCCSC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CSCCCNC(=O)C1ON=C(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-26-14-8-13-22-21(24)19-15-18(23-25-19)20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,19-20H,8,13-15H2,1H3,(H,22,24)
• InChIKey: AAENCAIBSMUUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-N-[3-(methylsulfanyl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(diphenylmethyl)-N-[3-(methylsulfanyl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(diphenylmethyl)-N-[3-(methylthio)propyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.07246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0516906
• LogD (pH = 7.4): 4.05802
• Log P: 4.0581017
• 摩尔折射率: 106.4166 cm^3
• 极化性: 41.455757 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.14
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 7