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

• ChemBase编号: 724284
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: c1(ncc(s1)CN(Cc1nc(on1)C)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)Cc1noc(n1)C
• InChI: InChI=1S/C13H19N5O2S/c1-10-15-12(16-20-10)9-17(2)8-11-7-14-13(21-11)18-3-5-19-6-4-18/h7H,3-6,8-9H2,1-2H3
• InChIKey: KDJHNQXWYXCQAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3247557
• LogD (pH = 7.4): 1.4828093
• Log P: 1.4852471
• 摩尔折射率: 81.7497 cm^3
• 极化性: 30.182833 Å^3
• 极化表面积: 67.52 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: -0.62
• LOG S: 0.08
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5