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

• ChemBase编号: 536941
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: n1c(C(=O)N(Cc2nnc(o2)CC)CC)ccc2c1c(Cl)ccc2
• Canonical SMILES: CCN(C(=O)c1ccc2c(n1)c(Cl)ccc2)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H17ClN4O2/c1-3-14-20-21-15(24-14)10-22(4-2)17(23)13-9-8-11-6-5-7-12(18)16(11)19-13/h5-9H,3-4,10H2,1-2H3
• InChIKey: MISKPOUVFJMONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]quinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]quinoline-2-carboxamide
• 别名: 8-chloro-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-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): 2.3782756
• LogD (pH = 7.4): 2.3782756
• Log P: 2.3782756
• 摩尔折射率: 91.9653 cm^3
• 极化性: 35.51541 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 1.45
• LOG S: -2.95
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5