8-chloro-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-2-carboxamide

• ChemBase编号: 533331
• 分子式: C16H15ClN4O2
• 平均质量: 330.7689
• 单一同位素质量: 330.08835342
• SMILES: n1c(C(=O)N(Cc2nc(on2)C)CC)ccc2c1c(Cl)ccc2
• Canonical SMILES: CCN(C(=O)c1ccc2c(n1)c(Cl)ccc2)Cc1noc(n1)C
• InChI: InChI=1S/C16H15ClN4O2/c1-3-21(9-14-18-10(2)23-20-14)16(22)13-8-7-11-5-4-6-12(17)15(11)19-13/h4-8H,3,9H2,1-2H3
• InChIKey: LYUHOJDKBCNFEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9020107
• LogD (pH = 7.4): 2.902011
• Log P: 2.902011
• 摩尔折射率: 87.2126 cm^3
• 极化性: 33.67975 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: 1.97
• LOG S: -3.29
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4