2-(furan-2-yl)-N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 764600
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)N2C(c3occc3)CCC2)ccc1
• Canonical SMILES: CN1CC(=O)N(C1=O)c1cccc(c1)NC(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C19H20N4O4/c1-21-12-17(24)23(19(21)26)14-6-2-5-13(11-14)20-18(25)22-9-3-7-15(22)16-8-4-10-27-16/h2,4-6,8,10-11,15H,3,7,9,12H2,1H3,(H,20,25)
• InChIKey: DGQYKIVCELFBAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(furan-2-yl)-N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: 2-(2-furyl)-N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.697496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2568914
• LogD (pH = 7.4): 1.2568892
• Log P: 1.2568914
• 摩尔折射率: 98.1649 cm^3
• 极化性: 36.702682 Å^3
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.42
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 3