4-(2,4-dioxoimidazolidin-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide

• ChemBase编号: 659874
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(C(c2ncccc2)COC)C)cc1
• Canonical SMILES: COCC(N(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)C)c1ccccn1
• InChI: InChI=1S/C19H20N4O4/c1-22(16(12-27-2)15-5-3-4-10-20-15)18(25)13-6-8-14(9-7-13)23-11-17(24)21-19(23)26/h3-10,16H,11-12H2,1-2H3,(H,21,24,26)
• InChIKey: LYFZZARDDYLBRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47019687
• LogD (pH = 7.4): 0.47330606
• Log P: 0.48265985
• 摩尔折射率: 97.3145 cm^3
• 极化性: 37.162796 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.24
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6