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

• ChemBase编号: 535693
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(Cc1nnc(o1)c1ccc(n1C)C)C)C
• InChI: InChI=1S/C17H23N5OS/c1-10-7-8-14(22(10)6)17-20-19-15(23-17)9-21(5)11(2)16-12(3)24-13(4)18-16/h7-8,11H,9H2,1-6H3
• InChIKey: FBWUWOMRVLZCFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl})methylamine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl})methylamine
• 别名: N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6658165
• LogD (pH = 7.4): 2.2056794
• Log P: 2.2195692
• 摩尔折射率: 107.9273 cm^3
• 极化性: 36.73349 Å^3
• 极化表面积: 59.98 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: 1.41
• LOG S: -1.92
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5