N-[3-(2,4-dimethylphenoxy)propyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 819145
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(CCCOc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCCN(C(=O)c1nc2n(c1)cc(cc2)C)C
• InChI: InChI=1S/C21H25N3O2/c1-15-6-8-19(17(3)12-15)26-11-5-10-23(4)21(25)18-14-24-13-16(2)7-9-20(24)22-18/h6-9,12-14H,5,10-11H2,1-4H3
• InChIKey: RQWFALXBMHPHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,4-dimethylphenoxy)propyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(2,4-dimethylphenoxy)propyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[3-(2,4-dimethylphenoxy)propyl]-N,6-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): 3.6787405
• LogD (pH = 7.4): 3.6875522
• Log P: 3.6876657
• 摩尔折射率: 104.9774 cm^3
• 极化性: 39.055542 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.61
• LOG S: -4.85
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6