N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}thian-4-amine

• ChemBase编号: 573388
• 分子式: C10H17N3O2S
• 平均质量: 243.32588
• 单一同位素质量: 243.1041478
• SMILES: n1c(noc1COC)CNC1CCSCC1
• Canonical SMILES: COCc1onc(n1)CNC1CCSCC1
• InChI: InChI=1S/C10H17N3O2S/c1-14-7-10-12-9(13-15-10)6-11-8-2-4-16-5-3-8/h8,11H,2-7H2,1H3
• InChIKey: JZEULOWQBLKICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}thian-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}thian-4-amine
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1341169
• LogD (pH = 7.4): 0.35974342
• Log P: 0.5767315
• 摩尔折射率: 64.78 cm^3
• 极化性: 24.756166 Å^3
• 极化表面积: 60.18 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: 0.61
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 5