1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 428570
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-14-7-6-8-15(2)21(14)26-17-12-23(13-17)20(25)11-18-16(3)22-19-9-4-5-10-24(18)19/h4-10,17H,11-13H2,1-3H3
• InChIKey: WTXKMWZCLMEQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-{2-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-2-oxoethyl}-2-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): 1.9276975
• LogD (pH = 7.4): 2.622419
• Log P: 2.6482131
• 摩尔折射率: 101.6644 cm^3
• 极化性: 38.537125 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: 3.24
• LOG S: -4.51
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4