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

• ChemBase编号: 847829
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCN(C(=O)c2nc3n(c2F)c(C)ccc3)C)cc(c1)C
• InChI: InChI=1S/C20H22FN3O2/c1-13-10-14(2)12-16(11-13)26-9-8-23(4)20(25)18-19(21)24-15(3)6-5-7-17(24)22-18/h5-7,10-12H,8-9H2,1-4H3
• InChIKey: SYPJLLVUOZICHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3452315
• LogD (pH = 7.4): 3.345311
• Log P: 3.3453119
• 摩尔折射率: 100.3914 cm^3
• 极化性: 36.890594 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.14
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5