N-[(2-ethoxyphenyl)methyl]-3-fluoro-8-methyl-N-(prop-2-en-1-yl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 453579
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nc2n(c1F)cccc2C)Cc1ccccc1OCC
• InChI: InChI=1S/C21H22FN3O2/c1-4-12-24(14-16-10-6-7-11-17(16)27-5-2)21(26)18-19(22)25-13-8-9-15(3)20(25)23-18/h4,6-11,13H,1,5,12,14H2,2-3H3
• InChIKey: ILGSTGGYWVLARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-3-fluoro-8-methyl-N-(prop-2-en-1-yl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-3-fluoro-8-methyl-N-(prop-2-en-1-yl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-allyl-N-(2-ethoxybenzyl)-3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6430073
• LogD (pH = 7.4): 3.6431377
• Log P: 3.6431394
• 摩尔折射率: 104.6354 cm^3
• 极化性: 38.62832 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: 4.08
• LOG S: -5.36
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7