1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 604062
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c1-12-19(14(3)27-22-12)17-9-6-10-23(17)18(25)11-24-16-8-5-4-7-15(16)21-13(2)20(24)26/h4-5,7-8,17H,6,9-11H2,1-3H3
• InChIKey: CNENHVWPXXEMPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-{2-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methylquinoxalin-2-one
• 别名: 1-{2-[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 摩尔折射率: 102.7777 cm^3
• 极化性: 37.68942 Å^3
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.18582
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0968723
• LogD (pH = 7.4): 1.096928
• Log P: 1.0969287

Provided by Chembridge

• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.7