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

• ChemBase编号: 724190
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: N(C(=O)C(N(Cc1nnc(o1)CC)CC)C)c1nccs1
• Canonical SMILES: CCN(C(C(=O)Nc1nccs1)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C13H19N5O2S/c1-4-10-16-17-11(20-10)8-18(5-2)9(3)12(19)15-13-14-6-7-21-13/h6-7,9H,4-5,8H2,1-3H3,(H,14,15,19)
• InChIKey: NAGPLZYGBVCVMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.581803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75304556
• LogD (pH = 7.4): 0.9698674
• Log P: 0.9737495
• 摩尔折射率: 82.207 cm^3
• 极化性: 30.28964 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: 0.43
• LOG S: -1.83
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7