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

• ChemBase编号: 575784
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n1c(noc1C1CCC1)CN(C(C(=O)Nc1nccs1)C)CC
• Canonical SMILES: CCN(C(C(=O)Nc1nccs1)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C15H21N5O2S/c1-3-20(10(2)13(21)18-15-16-7-8-23-15)9-12-17-14(22-19-12)11-5-4-6-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,16,18,21)
• InChIKey: YCTAYYQKOMSOBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6539667
• LogD (pH = 7.4): 2.6991613
• Log P: 2.7000492
• 摩尔折射率: 89.4545 cm^3
• 极化性: 33.233093 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: 1.96
• LOG S: -3.32
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7