methyl N-{1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}carbamate

• ChemBase编号: 351372
• 分子式: C10H11N5O3
• 平均质量: 249.22604
• 单一同位素质量: 249.08618924
• SMILES: n1c(noc1C(NC(=O)OC)C)c1nnccc1
• Canonical SMILES: CC(c1nc(no1)c1cccnn1)NC(=O)OC
• InChI: InChI=1S/C10H11N5O3/c1-6(12-10(16)17-2)9-13-8(15-18-9)7-4-3-5-11-14-7/h3-6H,1-2H3,(H,12,16)
• InChIKey: RSMJXNPYJWTIEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.6614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.474358
• LogD (pH = 7.4): 0.47435755
• Log P: 0.47435975
• 摩尔折射率: 72.7813 cm^3
• 极化性: 23.338425 Å^3
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.35
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 4