3-({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amino)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 598951
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: n1c(cc(o1)CNCCC(=O)Nc1nccs1)c1ncccc1
• Canonical SMILES: O=C(Nc1nccs1)CCNCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C15H15N5O2S/c21-14(19-15-18-7-8-23-15)4-6-16-10-11-9-13(20-22-11)12-3-1-2-5-17-12/h1-3,5,7-9,16H,4,6,10H2,(H,18,19,21)
• InChIKey: PLCYIPKJUHYRLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.769448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6792706
• LogD (pH = 7.4): 1.0158614
• Log P: 1.5097355
• 摩尔折射率: 86.6038 cm^3
• 极化性: 33.859585 Å^3
• 极化表面积: 92.94 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: 2
• Log P: 1.01
• LOG S: -2.46
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7