ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})(1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 412144
• 分子式: C11H16N4O2S
• 平均质量: 268.33534
• 单一同位素质量: 268.09939677
• SMILES: n1c(onc1COC)CN(Cc1ncsc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1cscn1)CC
• InChI: InChI=1S/C11H16N4O2S/c1-3-15(4-9-7-18-8-12-9)5-11-13-10(6-16-2)14-17-11/h7-8H,3-6H2,1-2H3
• InChIKey: IAGKWKRSALUXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})(1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})(1,3-thiazol-4-ylmethyl)amine
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(1,3-thiazol-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8621565
• LogD (pH = 7.4): 0.9620468
• Log P: 0.9634813
• 摩尔折射率: 69.669 cm^3
• 极化性: 26.15435 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.44
• LOG S: -0.53
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7