2-[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 661811
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: n1c(onc1CC(C)C)CN(C(C(=O)Nc1nccs1)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(C(=O)Nc1nccs1)C)C)C
• InChI: InChI=1S/C14H21N5O2S/c1-9(2)7-11-16-12(21-18-11)8-19(4)10(3)13(20)17-14-15-5-6-22-14/h5-6,9-10H,7-8H2,1-4H3,(H,15,17,20)
• InChIKey: QILKISCQORPVNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 2-[methyl({[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 2-[[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.581894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4693594
• LogD (pH = 7.4): 2.5899112
• Log P: 2.5919688
• 摩尔折射率: 86.4822 cm^3
• 极化性: 32.116695 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.17
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7