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

• ChemBase编号: 624866
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C2N(Cc3nc4c(nc3C)cccc4)CCC2)c(onc1C)C
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C19H22N4O/c1-12-17(21-16-8-5-4-7-15(16)20-12)11-23-10-6-9-18(23)19-13(2)22-24-14(19)3/h4-5,7-8,18H,6,9-11H2,1-3H3
• InChIKey: ZBJCTRYFSZBRDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3668413
• LogD (pH = 7.4): 1.9959348
• Log P: 2.3388317
• 摩尔折射率: 93.0694 cm^3
• 极化性: 36.92984 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.2
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3