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

• ChemBase编号: 818829
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(cn2c(ncc2)cc1)C(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: CN(C(=O)c1ccc2n(c1)ccn2)CCCOc1c(C)cccc1C
• InChI: InChI=1S/C20H23N3O2/c1-15-6-4-7-16(2)19(15)25-13-5-11-22(3)20(24)17-8-9-18-21-10-12-23(18)14-17/h4,6-10,12,14H,5,11,13H2,1-3H3
• InChIKey: YFJFKWWTRWCAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1598423
• LogD (pH = 7.4): 2.7638624
• Log P: 2.788394
• 摩尔折射率: 100.3082 cm^3
• 极化性: 37.28724 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: 3.5
• LOG S: -4.65
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6