2,3-dimethyl-6-[3-(pyridin-2-yl)azetidine-1-carbonyl]quinoxaline

• ChemBase编号: 841792
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H18N4O/c1-12-13(2)22-18-9-14(6-7-17(18)21-12)19(24)23-10-15(11-23)16-5-3-4-8-20-16/h3-9,15H,10-11H2,1-2H3
• InChIKey: UVHGLDMLWRDINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[3-(pyridin-2-yl)azetidine-1-carbonyl]quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-[3-(pyridin-2-yl)azetidine-1-carbonyl]quinoxaline
• 别名: 2,3-dimethyl-6-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}quinoxaline

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.52
• LOG S: -0.67
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.4328394
• LogD (pH = 7.4): 1.4654554
• Log P: 1.4658886
• 摩尔折射率: 90.226 cm^3
• 极化性: 35.91277 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0