5-chloro-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 703603
• 分子式: C12H14ClN3O3S
• 平均质量: 315.77586
• 单一同位素质量: 315.04444
• SMILES: n1c(onc1COC)CN(C(=O)c1sc(cc1)Cl)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1ccc(s1)Cl)CC
• InChI: InChI=1S/C12H14ClN3O3S/c1-3-16(12(17)8-4-5-9(13)20-8)6-11-14-10(7-18-2)15-19-11/h4-5H,3,6-7H2,1-2H3
• InChIKey: BXIOYCQCNXMJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide
• 别名: 5-chloro-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}thiophene-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.35
• 极化表面积: 68.46 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.043688
• LogD (pH = 7.4): 2.043688
• Log P: 2.043688
• 摩尔折射率: 76.1665 cm^3
• 极化性: 28.574749 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6