4-(2,4-dioxoimidazolidin-1-yl)-N-[1-(4-methylpyridin-2-yl)propyl]benzamide

• ChemBase编号: 588313
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC(c2nccc(c2)C)CC)cc1
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C19H20N4O3/c1-3-15(16-10-12(2)8-9-20-16)21-18(25)13-4-6-14(7-5-13)23-11-17(24)22-19(23)26/h4-10,15H,3,11H2,1-2H3,(H,21,25)(H,22,24,26)
• InChIKey: KXEZGRGKPOTEAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6214775
• LogD (pH = 7.4): 1.6884465
• Log P: 1.698711
• 摩尔折射率: 95.6881 cm^3
• 极化性: 36.365677 Å^3
• 极化表面积: 91.4 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: 1.18
• LOG S: -1.48
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5