4-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 580828
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)NCCN1CCNC1=O)C
• InChI: InChI=1S/C13H20N4O2S/c1-8(2)12-16-9(3)10(20-12)11(18)14-4-6-17-7-5-15-13(17)19/h8H,4-7H2,1-3H3,(H,14,18)(H,15,19)
• InChIKey: OPORAQHYFXKOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.089719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30083793
• LogD (pH = 7.4): 0.30089432
• Log P: 0.30089584
• 摩尔折射率: 77.1539 cm^3
• 极化性: 29.07866 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.01
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5