1-{2-methyl-5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 465131
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C(c2onc(c2)C)CCC1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C19H22N4O3/c1-12-5-6-14(11-16(12)23-9-7-20-19(23)25)18(24)22-8-3-4-15(22)17-10-13(2)21-26-17/h5-6,10-11,15H,3-4,7-9H2,1-2H3,(H,20,25)
• InChIKey: RWSCQUVHDKYYTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[2-(3-methyl-5-isoxazolyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2109917
• LogD (pH = 7.4): 1.2109959
• Log P: 1.210996
• 摩尔折射率: 97.2891 cm^3
• 极化性: 36.0728 Å^3
• 极化表面积: 78.68 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: -0.41
• LOG S: -2.74
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3