ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 338344
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1(c2nccs2)c(CN(Cc2nc(on2)CC(C)C)CC)ccc1
• Canonical SMILES: CCN(Cc1cccn1c1nccs1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H23N5OS/c1-4-21(12-15-19-16(23-20-15)10-13(2)3)11-14-6-5-8-22(14)17-18-7-9-24-17/h5-9,13H,4,10-12H2,1-3H3
• InChIKey: MVCBPSAWYHACSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.499005
• LogD (pH = 7.4): 3.9067507
• Log P: 3.9154534
• 摩尔折射率: 106.6175 cm^3
• 极化性: 36.310486 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.38
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8