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

• ChemBase编号: 550700
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: n1c(noc1CN(Cc1ncsc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)Cc1cscn1
• InChI: InChI=1S/C13H13N5OS/c1-18(6-11-8-20-9-15-11)7-12-16-13(17-19-12)10-2-4-14-5-3-10/h2-5,8-9H,6-7H2,1H3
• InChIKey: QPWDYWOILZVQIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2807742
• LogD (pH = 7.4): 1.4501923
• Log P: 1.4528395
• 摩尔折射率: 87.0968 cm^3
• 极化性: 29.258633 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.41
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5