N-[(2,4-dihydroxyphenyl)methyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase编号: 535596
• 分子式: C17H15N3O5
• 平均质量: 341.3181
• 单一同位素质量: 341.1011706
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2c(cc(cc2)O)O)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1ccc(cc1O)O
• InChI: InChI=1S/C17H15N3O5/c21-13-6-3-11(14(22)7-13)8-18-16(24)10-1-4-12(5-2-10)20-9-15(23)19-17(20)25/h1-7,21-22H,8-9H2,(H,18,24)(H,19,23,25)
• InChIKey: VVIGXCZBNNDZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dihydroxyphenyl)methyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(2,4-dihydroxyphenyl)methyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: N-(2,4-dihydroxybenzyl)-4-(2,4-dioxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.767109
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.62284005
• LogD (pH = 7.4): 0.6047796
• Log P: 0.62307286
• 摩尔折射率: 88.2699 cm^3
• 极化性: 33.09459 Å^3
• 极化表面积: 118.97 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: 5
• 质子供体: 4
• Log P: -0.12
• LOG S: -2.32
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 4