4-{3-[(dimethylamino)methyl]phenyl}-7-(2-oxo-1,3-oxazolidin-3-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 436653
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)OCC1)c1cc2NC(=O)CC(c2cc1)c1cc(CN(C)C)ccc1
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cccc(c1)CN(C)C)N1CCOC1=O
• InChI: InChI=1S/C21H23N3O3/c1-23(2)13-14-4-3-5-15(10-14)18-12-20(25)22-19-11-16(6-7-17(18)19)24-8-9-27-21(24)26/h3-7,10-11,18H,8-9,12-13H2,1-2H3,(H,22,25)
• InChIKey: MUUHLHHEGALXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(dimethylamino)methyl]phenyl}-7-(2-oxo-1,3-oxazolidin-3-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-{3-[(dimethylamino)methyl]phenyl}-7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{3-[(dimethylamino)methyl]phenyl}-7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.497456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.731067
• LogD (pH = 7.4): 0.8972923
• Log P: 2.4283812
• 摩尔折射率: 105.0057 cm^3
• 极化性: 39.63749 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4