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

• ChemBase编号: 356364
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c25-21(18-15-20(26-23-18)17-8-2-1-3-9-17)22-12-14-24-13-6-10-16-7-4-5-11-19(16)24/h1-5,7-9,11,15H,6,10,12-14H2,(H,22,25)
• InChIKey: UQFWJOKEOXZQSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.734654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.712622
• LogD (pH = 7.4): 3.758783
• Log P: 3.7594063
• 摩尔折射率: 102.545 cm^3
• 极化性: 39.25261 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: 3.11
• LOG S: -4.39
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5