3-(2,6-dimethylphenoxy)-1-{imidazo[1,2-a]pyridine-6-carbonyl}azetidine

• ChemBase编号: 732398
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(C(=O)N2CC(C2)Oc2c(cccc2C)C)cn2c(ncc2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H19N3O2/c1-13-4-3-5-14(2)18(13)24-16-11-22(12-16)19(23)15-6-7-17-20-8-9-21(17)10-15/h3-10,16H,11-12H2,1-2H3
• InChIKey: UEKGIWNMRPSWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenoxy)-1-{imidazo[1,2-a]pyridine-6-carbonyl}azetidine
• IUPAC传统名: 3-(2,6-dimethylphenoxy)-1-{imidazo[1,2-a]pyridine-6-carbonyl}azetidine
• 别名: 6-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9898835
• LogD (pH = 7.4): 2.5923233
• Log P: 2.6166763
• 摩尔折射率: 93.144 cm^3
• 极化性: 34.717785 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.1
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3