2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(furan-3-ylmethyl)-N-methylacetamide

• ChemBase编号: 554866
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1cocc1)C)C)C
• Canonical SMILES: O=C(N(Cc1cocc1)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C13H17N3O4/c1-14(7-9-4-5-20-8-9)11(17)6-10-12(18)16(3)13(19)15(10)2/h4-5,8,10H,6-7H2,1-3H3
• InChIKey: LOSLGSZUGQXHPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(furan-3-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(furan-3-ylmethyl)-N-methylacetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-(3-furylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.182951
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.57078785
• LogD (pH = 7.4): -0.5707879
• Log P: -0.57078785
• 摩尔折射率: 70.1104 cm^3
• 极化性: 26.783785 Å^3
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.35
• LOG S: -1.39
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 4