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

• ChemBase编号: 539274
• 分子式: C12H16N4O3S2
• 平均质量: 328.41044
• 单一同位素质量: 328.06638239
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1nc(cs1)CNC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C12H16N4O3S2/c1-20-6-10-14-7(5-21-10)4-13-9(17)3-2-8-11(18)16-12(19)15-8/h5,8H,2-4,6H2,1H3,(H,13,17)(H2,15,16,18,19)
• InChIKey: IQOOASQAMZCMAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.62665
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6165783
• LogD (pH = 7.4): -0.6190371
• Log P: -0.6164963
• 摩尔折射率: 79.269 cm^3
• 极化性: 30.801182 Å^3
• 极化表面积: 100.19 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: 4
• 质子供体: 3
• Log P: -1.09
• LOG S: -1.97
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 7