2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 508024
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1cscc1)CCOC)C)C
• Canonical SMILES: COCCN(C(=O)CC1N(C)C(=O)N(C1=O)C)Cc1cscc1
• InChI: InChI=1S/C15H21N3O4S/c1-16-12(14(20)17(2)15(16)21)8-13(19)18(5-6-22-3)9-11-4-7-23-10-11/h4,7,10,12H,5-6,8-9H2,1-3H3
• InChIKey: WAOAKSYRTHYRRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-(2-methoxyethyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.173407
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.02243305
• LogD (pH = 7.4): 0.022433002
• Log P: 0.022433076
• 摩尔折射率: 85.7463 cm^3
• 极化性: 32.947975 Å^3
• 极化表面积: 70.16 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: 0
• Log P: -0.51
• LOG S: -2.55
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7