3-(3-ethylphenoxy)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidine

• ChemBase编号: 693353
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C20H21N3O2/c1-3-15-7-5-8-16(10-15)25-17-11-22(12-17)20(24)18-13-23-14(2)6-4-9-19(23)21-18/h4-10,13,17H,3,11-12H2,1-2H3
• InChIKey: UCPUPTDSZWLRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethylphenoxy)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidine
• IUPAC传统名: 3-(3-ethylphenoxy)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidine
• 别名: 2-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-5-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): 3.12825
• LogD (pH = 7.4): 3.133172
• Log P: 3.1332352
• 摩尔折射率: 97.4815 cm^3
• 极化性: 36.562595 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.97
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4