6-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2,3-dimethylquinoxaline

• ChemBase编号: 594404
• 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)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C22H23N3O2/c1-4-16-7-5-6-8-21(16)27-18-12-25(13-18)22(26)17-9-10-19-20(11-17)24-15(3)14(2)23-19/h5-11,18H,4,12-13H2,1-3H3
• InChIKey: PLVOCSSTXOXUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2,3-dimethylquinoxaline
• IUPAC传统名: 6-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2,3-dimethylquinoxaline
• 别名: 6-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-2,3-dimethylquinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3500173
• LogD (pH = 7.4): 3.350092
• Log P: 3.350093
• 摩尔折射率: 103.4008 cm^3
• 极化性: 41.098804 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: 2.76
• LOG S: -4.19
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4