3-fluoro-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 622074
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1nc2n(c1F)cc(cc2)C
• InChI: InChI=1S/C17H18FN3O3/c1-11-4-5-14-20-15(16(18)21(14)9-11)17(23)19-8-12(10-22)7-13-3-2-6-24-13/h2-6,9,12,22H,7-8,10H2,1H3,(H,19,23)
• InChIKey: LCFRFFGVYFRFRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.582004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.096348
• LogD (pH = 7.4): 1.0964695
• Log P: 1.0964967
• 摩尔折射率: 87.5666 cm^3
• 极化性: 32.091236 Å^3
• 极化表面积: 79.77 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: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.94
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 6