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

• ChemBase编号: 364842
• 分子式: C16H13N5O3
• 平均质量: 323.30612
• 单一同位素质量: 323.1018393
• SMILES: c1(nc2n(c1)cccc2)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N(Cc1ncoc1)Cc1ncoc1
• InChI: InChI=1S/C16H13N5O3/c22-16(14-7-20-4-2-1-3-15(20)19-14)21(5-12-8-23-10-17-12)6-13-9-24-11-18-13/h1-4,7-11H,5-6H2
• InChIKey: UPFQFXAKXVGSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 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): -0.065404445
• LogD (pH = 7.4): -0.06099161
• Log P: -0.06093504
• 摩尔折射率: 84.0358 cm^3
• 极化性: 31.049402 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: -0.71
• LOG S: -2.26
• 极化表面积: 89.67 Å^2
• 可自由旋转的化学键: 5