3-(2,6-dimethylphenoxy)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidine

• ChemBase编号: 711905
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H21N3O2/c1-13-6-4-7-14(2)18(13)25-16-10-23(11-16)20(24)17-12-22-9-5-8-15(3)19(22)21-17/h4-9,12,16H,10-11H2,1-3H3
• InChIKey: GSKKNTFEENHDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenoxy)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidine
• IUPAC传统名: 3-(2,6-dimethylphenoxy)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidine
• 别名: 2-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-8-methylimidazo[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): 3.5079415
• LogD (pH = 7.4): 3.5158463
• Log P: 3.515948
• 摩尔折射率: 97.8132 cm^3
• 极化性: 36.488 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: 2.65
• LOG S: -3.91
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3