N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 400351
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H19N3O3/c1-13-6-7-18-21-15(11-22(18)10-13)19(23)20-9-8-14-12-24-16-4-2-3-5-17(16)25-14/h2-7,10-11,14H,8-9,12H2,1H3,(H,20,23)
• InChIKey: VKVAUVNZCKJOSD-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]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.676465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1586394
• LogD (pH = 7.4): 2.167602
• Log P: 2.1677177
• 摩尔折射率: 94.1627 cm^3
• 极化性: 35.486088 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.03
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4