1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 325689
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H21N3O3/c1-14-16(23-10-6-5-9-19(23)21-14)11-20(24)22-12-15(13-22)26-18-8-4-3-7-17(18)25-2/h3-10,15H,11-13H2,1-2H3
• InChIKey: HJGOLUDFMNUKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-{2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}-2-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74318343
• LogD (pH = 7.4): 1.4379051
• Log P: 1.463699
• 摩尔折射率: 98.0452 cm^3
• 极化性: 37.530872 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.59
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5