1-{5-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 533359
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H23N5O3/c1-3-16-21-17(27-22-16)14-5-4-9-23(14)18(25)13-7-6-12(2)15(11-13)24-10-8-20-19(24)26/h6-7,11,14H,3-5,8-10H2,1-2H3,(H,20,26)/t14-/m0/s1
• InChIKey: WAORYRMZRJGSKO-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2-methylphenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1076336
• LogD (pH = 7.4): 2.1076338
• Log P: 2.1076338
• 摩尔折射率: 100.6476 cm^3
• 极化性: 37.066734 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.66
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4