N-[(1S)-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-3-(methylsulfanyl)propyl]acetamide

• ChemBase编号: 362357
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: n1c(noc1[C@@H](NC(=O)C)CCSC)c1nnc(cc1)C
• Canonical SMILES: CSCC[C@@H](c1onc(n1)c1ccc(nn1)C)NC(=O)C
• InChI: InChI=1S/C13H17N5O2S/c1-8-4-5-10(17-16-8)12-15-13(20-18-12)11(6-7-21-3)14-9(2)19/h4-5,11H,6-7H2,1-3H3,(H,14,19)/t11-/m0/s1
• InChIKey: VZEHUYZWVXMKCE-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-3-(methylsulfanyl)propyl]acetamide
• IUPAC传统名: N-[(1S)-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-3-(methylsulfanyl)propyl]acetamide
• 别名: N-[(1S)-1-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.325192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6827245
• LogD (pH = 7.4): 0.68273693
• Log P: 0.6827419
• 摩尔折射率: 92.8379 cm^3
• 极化性: 31.07388 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.11
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6