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

• ChemBase编号: 609615
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H23N3O2/c1-13(2)17-12-15(20-23-17)18(22)19-9-11-21-10-5-7-14-6-3-4-8-16(14)21/h3-4,6,8,12-13H,5,7,9-11H2,1-2H3,(H,19,22)
• InChIKey: YGTJXOWLDRAAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-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-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.386566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.232452
• LogD (pH = 7.4): 3.278611
• Log P: 3.2792363
• 摩尔折射率: 91.6766 cm^3
• 极化性: 33.740307 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: 2.54
• LOG S: -3.65
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5