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

• ChemBase编号: 627460
• 分子式: C14H11ClN4O2S
• 平均质量: 334.78074
• 单一同位素质量: 334.02912429
• SMILES: n1c(noc1CN(C(=O)c1sc(cc1)Cl)C)c1ncccc1
• Canonical SMILES: Clc1ccc(s1)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C14H11ClN4O2S/c1-19(14(20)10-5-6-11(15)22-10)8-12-17-13(18-21-12)9-4-2-3-7-16-9/h2-7H,8H2,1H3
• InChIKey: LRIKBIWYPKQUNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9201593
• LogD (pH = 7.4): 2.9201593
• Log P: 2.9201593
• 摩尔折射率: 93.2223 cm^3
• 极化性: 31.642149 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.61
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4