2,3-dimethyl-6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]quinoxaline

• ChemBase编号: 513028
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H20N4O2/c1-11-9-17(22-25-11)18-5-4-8-23(18)19(24)14-6-7-15-16(10-14)21-13(3)12(2)20-15/h6-7,9-10,18H,4-5,8H2,1-3H3
• InChIKey: WYSVUENWBHAZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]quinoxaline
• 别名: 2,3-dimethyl-6-{[2-(5-methyl-3-isoxazolyl)-1-pyrrolidinyl]carbonyl}quinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8475401
• LogD (pH = 7.4): 1.8476156
• Log P: 1.8476167
• 摩尔折射率: 93.4736 cm^3
• 极化性: 36.38845 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.35
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2