4-(2,4-dioxoimidazolidin-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]benzamide

• ChemBase编号: 598809
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCc2oc(cc2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C17H17N3O4/c1-11-2-7-14(24-11)8-9-18-16(22)12-3-5-13(6-4-12)20-10-15(21)19-17(20)23/h2-7H,8-10H2,1H3,(H,18,22)(H,19,21,23)
• InChIKey: MUSFMIAMCBREEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.549854
• LogD (pH = 7.4): 0.54077536
• Log P: 0.5499712
• 摩尔折射率: 86.7141 cm^3
• 极化性: 32.3376 Å^3
• 极化表面积: 91.65 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.34
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5