5-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 846813
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(c1cn2c(n1)cccc2C)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C17H15N5O3/c1-12-3-2-4-16-20-15(7-22(12)16)17(23)21(5-13-8-24-10-18-13)6-14-9-25-11-19-14/h2-4,7-11H,5-6H2,1H3
• InChIKey: XZXTZYANDTVRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 5-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 5-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13365558
• LogD (pH = 7.4): 0.13856333
• Log P: 0.13862628
• 摩尔折射率: 89.1855 cm^3
• 极化性: 32.803383 Å^3
• 极化表面积: 89.67 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: 6
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.76
• 极化表面积: 89.67 Å^2
• 可自由旋转的化学键: 5