2,3-dimethyl-6-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}quinoxaline

• ChemBase编号: 567884
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C22H23N3O2/c1-14-6-4-5-7-18(14)13-27-19-11-25(12-19)22(26)17-8-9-20-21(10-17)24-16(3)15(2)23-20/h4-10,19H,11-13H2,1-3H3
• InChIKey: LFSXQZVLXYKEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}quinoxaline
• 别名: 2,3-dimethyl-6-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)quinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9388967
• LogD (pH = 7.4): 2.9389713
• Log P: 2.9389722
• 摩尔折射率: 103.9037 cm^3
• 极化性: 41.109882 Å^3
• 极化表面积: 55.32 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: 2.51
• LOG S: -3.98
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4