N-[2-(3,5-dimethoxyphenyl)ethyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 777961
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NCCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2nc3n(c2F)c(C)ccc3)cc(c1)OC
• InChI: InChI=1S/C19H20FN3O3/c1-12-5-4-6-16-22-17(18(20)23(12)16)19(24)21-8-7-13-9-14(25-2)11-15(10-13)26-3/h4-6,9-11H,7-8H2,1-3H3,(H,21,24)
• InChIKey: QWRZSWOXHDDSNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethoxyphenyl)ethyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethoxyphenyl)ethyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(3,5-dimethoxyphenyl)ethyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.588455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1484532
• LogD (pH = 7.4): 2.1485093
• Log P: 2.1485353
• 摩尔折射率: 97.1541 cm^3
• 极化性: 35.909172 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 2.47
• LOG S: -3.92
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6