3-[(3-chlorophenyl)methyl]-N-[2-(methylsulfanyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 499149
• 分子式: C14H17ClN2O2S
• 平均质量: 312.81498
• 单一同位素质量: 312.06992647
• SMILES: C1(ON=C(C1)Cc1cc(Cl)ccc1)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)C1ON=C(C1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C14H17ClN2O2S/c1-20-6-5-16-14(18)13-9-12(17-19-13)8-10-3-2-4-11(15)7-10/h2-4,7,13H,5-6,8-9H2,1H3,(H,16,18)
• InChIKey: YUBQRHUMGMLWBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.286044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7669883
• LogD (pH = 7.4): 2.769457
• Log P: 2.7694888
• 摩尔折射率: 81.8405 cm^3
• 极化性: 31.908216 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: 3.63
• LOG S: -3.87
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5