3-(2,5-dioxoimidazolidin-4-yl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 695944
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CCC1NC(=O)NC1=O)Cc1sccc1C)C
• InChI: InChI=1S/C16H23N3O3S/c1-10(2)8-19(9-13-11(3)6-7-23-13)14(20)5-4-12-15(21)18-16(22)17-12/h6-7,10,12H,4-5,8-9H2,1-3H3,(H2,17,18,21,22)
• InChIKey: LLQMDCCPEMNUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]propanamide
• 别名: 3-(2,5-dioxoimidazolidin-4-yl)-N-isobutyl-N-[(3-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.638862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8008503
• LogD (pH = 7.4): 1.7984117
• Log P: 1.8008816
• 摩尔折射率: 88.2339 cm^3
• 极化性: 33.960697 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.22
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7