2-oxo-4-[2-(prop-2-yn-1-yloxy)phenyl]-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 630313
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(c(cc2c(C(c3c(OCC#C)cccc3)CC(=O)N2)c1)N1CCCC1)C(=O)N
• Canonical SMILES: C#CCOc1ccccc1C1CC(=O)Nc2c1cc(C(=O)N)c(c2)N1CCCC1
• InChI: InChI=1S/C23H23N3O3/c1-2-11-29-21-8-4-3-7-15(21)16-13-22(27)25-19-14-20(26-9-5-6-10-26)18(23(24)28)12-17(16)19/h1,3-4,7-8,12,14,16H,5-6,9-11,13H2,(H2,24,28)(H,25,27)
• InChIKey: XTZUSURTHZBHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-4-[2-(prop-2-yn-1-yloxy)phenyl]-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: 2-oxo-4-[2-(prop-2-yn-1-yloxy)phenyl]-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
• 别名: 2-oxo-4-[2-(prop-2-yn-1-yloxy)phenyl]-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.180046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.372239
• LogD (pH = 7.4): 2.3723335
• Log P: 2.3723354
• 摩尔折射率: 113.9209 cm^3
• 极化性: 41.62477 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 2.64
• LOG S: -4.29
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6