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

• ChemBase编号: 374109
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(ncc(s1)CN(Cc1nnc(o1)C)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)Cc1nnc(o1)C
• InChI: InChI=1S/C13H19N5OS/c1-10-15-16-12(19-10)9-17(2)8-11-7-14-13(20-11)18-5-3-4-6-18/h7H,3-6,8-9H2,1-2H3
• InChIKey: MARRQANNJSQGFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24131456
• LogD (pH = 7.4): 0.79173344
• Log P: 0.80611014
• 摩尔折射率: 80.342 cm^3
• 极化性: 29.446135 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -0.65
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5