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

• ChemBase编号: 785536
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C21H21N3O3/c1-13-14(2)23-20-9-15(7-8-19(20)22-13)21(25)24-11-18(12-24)27-17-6-4-5-16(10-17)26-3/h4-10,18H,11-12H2,1-3H3
• InChIKey: AYQAVZHMWSQUNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.234356
• LogD (pH = 7.4): 2.2344306
• Log P: 2.2344315
• 摩尔折射率: 100.2218 cm^3
• 极化性: 39.998276 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.19
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4