1-{5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 503891
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C(c2occc2)CCC1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C19H21N3O3/c1-13-6-7-14(12-16(13)22-10-8-20-19(22)24)18(23)21-9-2-4-15(21)17-5-3-11-25-17/h3,5-7,11-12,15H,2,4,8-10H2,1H3,(H,20,24)
• InChIKey: HKNHAXUBRJEWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC传统名: 1-{5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• 别名: 1-(5-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-2-methylphenyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8553259
• LogD (pH = 7.4): 1.8553259
• Log P: 1.8553259
• 摩尔折射率: 93.769 cm^3
• 极化性: 35.16981 Å^3
• 极化表面积: 65.79 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: 3
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.04
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3