N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 574258
• 分子式: C18H17ClFN3O2
• 平均质量: 361.7978832
• 单一同位素质量: 361.0993327
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCNC(=O)c1nc2n(c1F)ccc(c2)C
• InChI: InChI=1S/C18H17ClFN3O2/c1-12-6-8-23-15(10-12)22-16(17(23)20)18(24)21-7-9-25-11-13-2-4-14(19)5-3-13/h2-6,8,10H,7,9,11H2,1H3,(H,21,24)
• InChIKey: OHEXPQRLQOHXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5653105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0460668
• LogD (pH = 7.4): 3.0461185
• Log P: 3.046146
• 摩尔折射率: 95.2125 cm^3
• 极化性: 35.292946 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 3.48
• LOG S: -4.81
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6