4-methyl-N-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase编号: 707835
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nc(on1)CCNC(=O)c1ccc(cc1)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C17H17N5O2/c1-11-3-6-13(7-4-11)17(23)18-10-9-15-19-16(22-24-15)14-8-5-12(2)20-21-14/h3-8H,9-10H2,1-2H3,(H,18,23)
• InChIKey: IUQYZCGNXRZZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC传统名: 4-methyl-N-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• 别名: 4-methyl-N-{2-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.237521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9634862
• LogD (pH = 7.4): 1.9635036
• Log P: 1.9635038
• 摩尔折射率: 101.6664 cm^3
• 极化性: 33.602695 Å^3
• 极化表面积: 93.8 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: 1
• Log P: 2.1
• LOG S: -3.35
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5