3-fluoro-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-7-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 412693
• 分子式: C17H18FN3O2S
• 平均质量: 347.4071232
• 单一同位素质量: 347.11037605
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)NCCCSCc1occc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)NCCCSCc1ccco1
• InChI: InChI=1S/C17H18FN3O2S/c1-12-5-7-21-14(10-12)20-15(16(21)18)17(22)19-6-3-9-24-11-13-4-2-8-23-13/h2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,19,22)
• InChIKey: ITDULOGERBTLOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-{3-[(2-furylmethyl)thio]propyl}-7-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.592516
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.297795
• LogD (pH = 7.4): 2.2978485
• Log P: 2.2978742
• 摩尔折射率: 93.7956 cm^3
• 极化性: 34.49348 Å^3
• 极化表面积: 59.54 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: 1
• Log P: 2.7
• LOG S: -4.04
• 极化表面积: 59.54 Å^2
• 可自由旋转的化学键: 7