N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 316480
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12n(c(cn1)CC(=O)NCCC1Oc3c(OC1)cccc3)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H21N3O3/c1-14-5-4-10-23-15(12-22-20(14)23)11-19(24)21-9-8-16-13-25-17-6-2-3-7-18(17)26-16/h2-7,10,12,16H,8-9,11,13H2,1H3,(H,21,24)
• InChIKey: ACAHENKCUOCJKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.2750025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8877256
• LogD (pH = 7.4): 1.6307286
• Log P: 1.6820339
• 摩尔折射率: 98.4636 cm^3
• 极化性: 37.528866 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 2.61
• LOG S: -3.99
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5