N'-[(6-chloropyridin-3-yl)methyl]-N'-methyl-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide

• ChemBase编号: 729175
• 分子式: C13H13ClN4O3
• 平均质量: 308.72032
• 单一同位素质量: 308.06761798
• SMILES: C(=O)(C(=O)N(Cc1cnc(Cl)cc1)C)Nc1noc(c1)C
• Canonical SMILES: Clc1ccc(cn1)CN(C(=O)C(=O)Nc1noc(c1)C)C
• InChI: InChI=1S/C13H13ClN4O3/c1-8-5-11(17-21-8)16-12(19)13(20)18(2)7-9-3-4-10(14)15-6-9/h3-6H,7H2,1-2H3,(H,16,17,19)
• InChIKey: RIHKYGMOGHJJFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(6-chloropyridin-3-yl)methyl]-N'-methyl-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• IUPAC传统名: N'-[(6-chloropyridin-3-yl)methyl]-N'-methyl-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-N'-(5-methylisoxazol-3-yl)ethanediamide

理论计算性质

JChem

• Acid pKa: 10.258807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3005306
• LogD (pH = 7.4): 1.2999758
• Log P: 1.3005466
• 摩尔折射率: 79.5585 cm^3
• 极化性: 28.625422 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.5
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4