5-(2,5-dimethylphenoxymethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 424608
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N(Cc1cnc2n1cccc2)C)C
• InChI: InChI=1S/C22H22N4O3/c1-15-7-8-16(2)20(10-15)28-14-18-11-19(24-29-18)22(27)25(3)13-17-12-23-21-6-4-5-9-26(17)21/h4-12H,13-14H2,1-3H3
• InChIKey: GHUTUHUKUOQLFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3273342
• LogD (pH = 7.4): 2.9404643
• Log P: 2.9660575
• 摩尔折射率: 111.404 cm^3
• 极化性: 41.03551 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.5
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6