methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 489248
• 分子式: C17H15N5OS2
• 平均质量: 369.4639
• 单一同位素质量: 369.07180213
• SMILES: n1c(noc1CN(Cc1nc(sc1)c1sccc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H15N5OS2/c1-22(9-12-11-25-17(19-12)14-6-4-8-24-14)10-15-20-16(21-23-15)13-5-2-3-7-18-13/h2-8,11H,9-10H2,1H3
• InChIKey: RYIHQORIROOBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• 别名: N-methyl-1-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2693133
• LogD (pH = 7.4): 3.55559
• Log P: 3.5607893
• 摩尔折射率: 118.7163 cm^3
• 极化性: 38.208588 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 2.33
• LOG S: -3.09
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6