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

• ChemBase编号: 588102
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H20N4O3S/c1-8-9(2)22-12(16-8)4-3-7-15-11(19)6-5-10-13(20)18-14(21)17-10/h10H,3-7H2,1-2H3,(H,15,19)(H2,17,18,20,21)
• InChIKey: NHWQRQLICFFJMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.63699
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.0598048
• LogD (pH = 7.4): -0.061032336
• Log P: -0.05853621
• 摩尔折射率: 81.2995 cm^3
• 极化性: 31.22893 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: -0.08
• LOG S: -2.81
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 7