2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 390937
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c12n(c(CC(=O)N(Cc3c(C)cccc3)CC=C)cn1)cccc2C
• Canonical SMILES: C=CCN(C(=O)Cc1cnc2n1cccc2C)Cc1ccccc1C
• InChI: InChI=1S/C21H23N3O/c1-4-11-23(15-18-10-6-5-8-16(18)2)20(25)13-19-14-22-21-17(3)9-7-12-24(19)21/h4-10,12,14H,1,11,13,15H2,2-3H3
• InChIKey: GXRTZAJFSLJLEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(2-methylbenzyl)-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6460025
• LogD (pH = 7.4): 3.388978
• Log P: 3.440274
• 摩尔折射率: 102.5948 cm^3
• 极化性: 38.436356 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.57
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 6