3-fluoro-N-[(3-methoxyphenyl)methyl]-5-methyl-N-(prop-2-en-1-yl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 553437
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nc2n(c1F)c(C)ccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H20FN3O2/c1-4-11-23(13-15-8-6-9-16(12-15)26-3)20(25)18-19(21)24-14(2)7-5-10-17(24)22-18/h4-10,12H,1,11,13H2,2-3H3
• InChIKey: ZSHVQQSARHBRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(3-methoxyphenyl)methyl]-5-methyl-N-(prop-2-en-1-yl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[(3-methoxyphenyl)methyl]-5-methyl-N-(prop-2-en-1-yl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-allyl-3-fluoro-N-(3-methoxybenzyl)-5-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): 2.9723911
• LogD (pH = 7.4): 2.9724703
• Log P: 2.9724712
• 摩尔折射率: 99.9953 cm^3
• 极化性: 36.791523 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.81
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6