8-chloro-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}quinoline-2-carboxamide

• ChemBase编号: 653942
• 分子式: C18H13ClN4O2S
• 平均质量: 384.83942
• 单一同位素质量: 384.04477436
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)c1nc2c(Cl)cccc2cc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(Cl)ccc2)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C18H13ClN4O2S/c19-13-5-1-3-11-6-7-14(21-17(11)13)18(24)20-10-15-22-16(25-23-15)9-12-4-2-8-26-12/h1-8H,9-10H2,(H,20,24)
• InChIKey: QBHFUABQZHJRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}quinoline-2-carboxamide
• 别名: 8-chloro-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.538323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0338545
• LogD (pH = 7.4): 4.0338545
• Log P: 4.0338545
• 摩尔折射率: 99.1791 cm^3
• 极化性: 38.258945 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.17
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5