3-chloro-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 494046
• 分子式: C15H12ClN3O2S
• 平均质量: 333.79268
• 单一同位素质量: 333.03387532
• SMILES: c1(C(=O)N(Cc2oc(nn2)c2ccccc2)C)c(ccs1)Cl
• Canonical SMILES: CN(C(=O)c1sccc1Cl)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C15H12ClN3O2S/c1-19(15(20)13-11(16)7-8-22-13)9-12-17-18-14(21-12)10-5-3-2-4-6-10/h2-8H,9H2,1H3
• InChIKey: QNCQIRTWELOQEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5920138
• LogD (pH = 7.4): 2.5920138
• Log P: 2.5920138
• 摩尔折射率: 96.5913 cm^3
• 极化性: 32.45225 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.69
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4