N-methyl-2-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 381347
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)Cc1c(C)nc2n1cccc2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H19N5O2/c1-14-18(25-9-4-3-7-19(25)22-14)11-20(26)24(2)13-16-10-17(23-27-16)15-6-5-8-21-12-15/h3-10,12H,11,13H2,1-2H3
• InChIKey: WZPIXVQMVOTURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17697139
• LogD (pH = 7.4): 0.8875013
• Log P: 0.91350144
• 摩尔折射率: 101.868 cm^3
• 极化性: 39.25412 Å^3
• 极化表面积: 76.53 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: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5