6-chloro-3-fluoro-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 450315
• 分子式: C15H13ClFN3O3
• 平均质量: 337.7334232
• 单一同位素质量: 337.06294719
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N(Cc1occc1)CCO
• Canonical SMILES: OCCN(C(=O)c1nc2n(c1F)cc(cc2)Cl)Cc1ccco1
• InChI: InChI=1S/C15H13ClFN3O3/c16-10-3-4-12-18-13(14(17)20(12)8-10)15(22)19(5-6-21)9-11-2-1-7-23-11/h1-4,7-8,21H,5-6,9H2
• InChIKey: AKZKYMZYCGODAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-fluoro-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-fluoro-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-fluoro-N-(2-furylmethyl)-N-(2-hydroxyethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1734527
• LogD (pH = 7.4): 1.1735198
• Log P: 1.1735207
• 摩尔折射率: 82.7077 cm^3
• 极化性: 30.47538 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.47
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 5