2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 730509
• 分子式: C11H19N3O2S
• 平均质量: 257.35246
• 单一同位素质量: 257.11979786
• SMILES: N(c1nccs1)C(=O)C(NCC(CO)(C)C)C
• Canonical SMILES: OCC(CNC(C(=O)Nc1nccs1)C)(C)C
• InChI: InChI=1S/C11H19N3O2S/c1-8(13-6-11(2,3)7-15)9(16)14-10-12-4-5-17-10/h4-5,8,13,15H,6-7H2,1-3H3,(H,12,14,16)
• InChIKey: MATKARQTHKQGKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.58946
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6388663
• LogD (pH = 7.4): 0.08692272
• Log P: 0.9727466
• 摩尔折射率: 68.1479 cm^3
• 极化性: 26.233742 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.76
• LOG S: -1.73
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6