1-{4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 315438
• 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)N2C(c3c(onc3C)C)CCC2)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C19H20N4O4/c1-11-17(12(2)27-21-11)15-4-3-9-22(15)18(25)13-5-7-14(8-6-13)23-10-16(24)20-19(23)26/h5-8,15H,3-4,9-10H2,1-2H3,(H,20,24,26)
• InChIKey: UACSPZXDLUATGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61476356
• LogD (pH = 7.4): 0.6057245
• Log P: 0.61492103
• 摩尔折射率: 97.5992 cm^3
• 极化性: 36.19171 Å^3
• 极化表面积: 95.75 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: -0.39
• LOG S: -2.86
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3