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

• ChemBase编号: 607947
• 分子式: C11H15N5O3S
• 平均质量: 297.3335
• 单一同位素质量: 297.08956037
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C11H15N5O3S/c1-2-8-15-16-9(20-8)5-12-7(17)4-3-6-10(18)14-11(19)13-6/h6H,2-5H2,1H3,(H,12,17)(H2,13,14,18,19)
• InChIKey: IFYCCUZTHUNJRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617865
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4216218
• LogD (pH = 7.4): -1.424179
• Log P: -1.4215872
• 摩尔折射率: 71.3877 cm^3
• 极化性: 26.87225 Å^3
• 极化表面积: 113.08 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: 5
• 质子供体: 3
• Log P: -1.92
• LOG S: -1.04
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 6