4-(2,5-dimethylphenyl)-7-(2-oxopyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 409528
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C1(c2c(NC(=O)C1)cc(N1C(=O)CCC1)cc2)c1c(ccc(c1)C)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cc(C)ccc1C)N1CCCC1=O
• InChI: InChI=1S/C21H22N2O2/c1-13-5-6-14(2)17(10-13)18-12-20(24)22-19-11-15(7-8-16(18)19)23-9-3-4-21(23)25/h5-8,10-11,18H,3-4,9,12H2,1-2H3,(H,22,24)
• InChIKey: VTGBIFREWSSUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylphenyl)-7-(2-oxopyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(2,5-dimethylphenyl)-7-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(2,5-dimethylphenyl)-7-(2-oxopyrrolidin-1-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.512184
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.293064
• LogD (pH = 7.4): 3.2930639
• Log P: 3.293064
• 摩尔折射率: 99.7861 cm^3
• 极化性: 37.27048 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.85
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2