4-(2,4-dioxoimidazolidin-1-yl)-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 532043
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCC(c2ncccc2)O)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCC(c1ccccn1)O
• InChI: InChI=1S/C17H16N4O4/c22-14(13-3-1-2-8-18-13)9-19-16(24)11-4-6-12(7-5-11)21-10-15(23)20-17(21)25/h1-8,14,22H,9-10H2,(H,19,24)(H,20,23,25)
• InChIKey: MLTLGJHMMCIIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[2-hydroxy-2-(2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.06449
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.43067524
• LogD (pH = 7.4): -0.39395785
• Log P: -0.38414273
• 摩尔折射率: 87.6666 cm^3
• 极化性: 33.430443 Å^3
• 极化表面积: 111.63 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: -1.08
• LOG S: -0.77
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 5