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

• ChemBase编号: 719521
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(no1)c1occc1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H18N4O2S/c1-9(14-10(2)22-11(3)16-14)19(4)8-13-17-15(18-21-13)12-6-5-7-20-12/h5-7,9H,8H2,1-4H3
• InChIKey: MWQBJYDGAFGWFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7005725
• LogD (pH = 7.4): 3.1671526
• Log P: 3.1779685
• 摩尔折射率: 95.6355 cm^3
• 极化性: 32.413544 Å^3
• 极化表面积: 68.19 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: 2.83
• LOG S: -2.93
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5