3-fluoro-N-[1-(2-hydroxyphenyl)ethyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 441012
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)NC(c1c(O)cccc1)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)NC(c1ccccc1O)C
• InChI: InChI=1S/C17H16FN3O2/c1-10-7-8-21-14(9-10)20-15(16(21)18)17(23)19-11(2)12-5-3-4-6-13(12)22/h3-9,11,22H,1-2H3,(H,19,23)
• InChIKey: VIOZNACLWHYJDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[1-(2-hydroxyphenyl)ethyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[1-(2-hydroxyphenyl)ethyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[1-(2-hydroxyphenyl)ethyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.200191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6019218
• LogD (pH = 7.4): 2.5953035
• Log P: 2.6020863
• 摩尔折射率: 85.7639 cm^3
• 极化性: 31.46307 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.99
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3