5-({[4-(2,4-dioxoimidazolidin-1-yl)phenyl]formamido}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 657833
• 分子式: C17H16N4O5
• 平均质量: 356.33274
• 单一同位素质量: 356.11206963
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2oc(C(=O)NC)cc2)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C17H16N4O5/c1-18-16(24)13-7-6-12(26-13)8-19-15(23)10-2-4-11(5-3-10)21-9-14(22)20-17(21)25/h2-7H,8-9H2,1H3,(H,18,24)(H,19,23)(H,20,22,25)
• InChIKey: YEUOQBYZOMBFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[4-(2,4-dioxoimidazolidin-1-yl)phenyl]formamido}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({[4-(2,4-dioxoimidazolidin-1-yl)phenyl]formamido}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-({[4-(2,4-dioxo-1-imidazolidinyl)benzoyl]amino}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 9.0644865
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7153495
• LogD (pH = 7.4): -0.7244284
• Log P: -0.7152324
• 摩尔折射率: 90.5516 cm^3
• 极化性: 33.503593 Å^3
• 极化表面积: 120.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.77
• LOG S: -2.45
• 极化表面积: 120.75 Å^2
• 可自由旋转的化学键: 5