7-(2-oxopyrrolidin-1-yl)-4-[2-(prop-2-yn-1-yloxy)phenyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 838520
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: c12c(C(c3c(OCC#C)cccc3)CC(=O)N1)ccc(N1C(=O)CCC1)c2
• Canonical SMILES: C#CCOc1ccccc1C1CC(=O)Nc2c1ccc(c2)N1CCCC1=O
• InChI: InChI=1S/C22H20N2O3/c1-2-12-27-20-7-4-3-6-17(20)18-14-21(25)23-19-13-15(9-10-16(18)19)24-11-5-8-22(24)26/h1,3-4,6-7,9-10,13,18H,5,8,11-12,14H2,(H,23,25)
• InChIKey: XGJBGVPXIXDZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-oxopyrrolidin-1-yl)-4-[2-(prop-2-yn-1-yloxy)phenyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-(2-oxopyrrolidin-1-yl)-4-[2-(prop-2-yn-1-yloxy)phenyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-(2-oxopyrrolidin-1-yl)-4-[2-(prop-2-yn-1-yloxy)phenyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.511407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3366332
• LogD (pH = 7.4): 2.3366327
• Log P: 2.3366332
• 摩尔折射率: 103.7471 cm^3
• 极化性: 38.844204 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5