3-(2,5-dioxoimidazolidin-4-yl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]propanamide

• ChemBase编号: 323799
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)CCC1NC(=O)NC1=O)C
• InChI: InChI=1S/C13H18N4O3S/c1-3-8-10(21-7(2)15-8)6-14-11(18)5-4-9-12(19)17-13(20)16-9/h9H,3-6H2,1-2H3,(H,14,18)(H2,16,17,19,20)
• InChIKey: MFMMNMMALAWYDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.632648
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.34859562
• LogD (pH = 7.4): -0.34972003
• Log P: -0.3471974
• 摩尔折射率: 76.3135 cm^3
• 极化性: 29.404789 Å^3
• 极化表面积: 100.19 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: -0.74
• LOG S: -2.14
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 6