2-methyl-1-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 864530
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-14(2)21-12-17(23-28-21)19-9-6-10-24(19)22(27)13-25-15(3)11-20(26)16-7-4-5-8-18(16)25/h4-5,7-8,11-12,14,19H,6,9-10,13H2,1-3H3
• InChIKey: QAHUXAKZRWWCPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{2-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-2-methylquinolin-4-one
• 别名: 1-{2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.965744
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9816267
• LogD (pH = 7.4): 2.9816287
• Log P: 2.9816287
• 摩尔折射率: 109.7368 cm^3
• 极化性: 40.46839 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 2.74
• LOG S: -4.31
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4