N-[2-(4-ethylphenoxy)ethyl]-2-{imidazo[1,2-a]pyridin-3-yl}-N-methylacetamide

• ChemBase编号: 825100
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n12c(CC(=O)N(CCOc3ccc(cc3)CC)C)cnc1cccc2
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C20H23N3O2/c1-3-16-7-9-18(10-8-16)25-13-12-22(2)20(24)14-17-15-21-19-6-4-5-11-23(17)19/h4-11,15H,3,12-14H2,1-2H3
• InChIKey: XWKUVGRJMVLZFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylphenoxy)ethyl]-2-{imidazo[1,2-a]pyridin-3-yl}-N-methylacetamide
• IUPAC传统名: N-[2-(4-ethylphenoxy)ethyl]-2-{imidazo[1,2-a]pyridin-3-yl}-N-methylacetamide
• 别名: N-[2-(4-ethylphenoxy)ethyl]-2-imidazo[1,2-a]pyridin-3-yl-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8826814
• LogD (pH = 7.4): 2.529657
• Log P: 2.559748
• 摩尔折射率: 98.9315 cm^3
• 极化性: 37.57507 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.53
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7