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

• ChemBase编号: 582447
• 分子式: C16H12ClN5O3
• 平均质量: 357.75118
• 单一同位素质量: 357.06286695
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C16H12ClN5O3/c17-11-1-2-15-20-14(6-21(15)3-11)16(23)22(4-12-7-24-9-18-12)5-13-8-25-10-19-13/h1-3,6-10H,4-5H2
• InChIKey: LQIOXDJDTDABMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-bis(1,3-oxazol-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-bis(1,3-oxazol-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-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): 0.5389066
• LogD (pH = 7.4): 0.5430564
• Log P: 0.54310966
• 摩尔折射率: 88.8406 cm^3
• 极化性: 32.997684 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: -0.07
• LOG S: -3.06
• 极化表面积: 89.67 Å^2
• 可自由旋转的化学键: 5