3-ethyl-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 794454
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(onc(c1)CC)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: CCc1noc(c1)C(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C17H21N3O2/c1-2-14-12-16(22-19-14)17(21)18-9-11-20-10-5-7-13-6-3-4-8-15(13)20/h3-4,6,8,12H,2,5,7,9-11H2,1H3,(H,18,21)
• InChIKey: FYXJQASTBRHTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-ethyl-1,2-oxazole-5-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-3-ethylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.451797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5114534
• LogD (pH = 7.4): 2.557581
• Log P: 2.5582366
• 摩尔折射率: 86.9992 cm^3
• 极化性: 31.90009 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.09
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5