1-(4-{[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 541280
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: n1c(onc1CC(C)C)CN(Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CN(Cc1onc(n1)CC(C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H21N3O2S/c1-10(2)5-14-16-15(20-17-14)8-18(4)7-12-6-13(11(3)19)21-9-12/h6,9-10H,5,7-8H2,1-4H3
• InChIKey: NZLWRSGJUNLKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913758
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.741698
• LogD (pH = 7.4): 2.8872821
• Log P: 2.8894932
• 摩尔折射率: 84.85 cm^3
• 极化性: 31.796703 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.39
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7