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

• ChemBase编号: 604628
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)N2C(c3noc(c3)C)CCC2)ccc1
• Canonical SMILES: Cc1onc(c1)C1CCCN1C(=O)Nc1cccc(c1)N1C(=O)CN(C1=O)C
• InChI: InChI=1S/C19H21N5O4/c1-12-9-15(21-28-12)16-7-4-8-23(16)18(26)20-13-5-3-6-14(10-13)24-17(25)11-22(2)19(24)27/h3,5-6,9-10,16H,4,7-8,11H2,1-2H3,(H,20,26)
• InChIKey: YJIVZWSVRZDQPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.698574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9944114
• LogD (pH = 7.4): 0.9944104
• Log P: 0.99441254
• 摩尔折射率: 101.9186 cm^3
• 极化性: 37.617496 Å^3
• 极化表面积: 98.99 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: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.81
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 3