1-{2-methyl-5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 658779
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C22H25N3O2/c1-15-6-3-4-7-18(15)19-8-5-12-24(19)21(26)17-10-9-16(2)20(14-17)25-13-11-23-22(25)27/h3-4,6-7,9-10,14,19H,5,8,11-13H2,1-2H3,(H,23,27)
• InChIKey: PAXOXKHZZSFCTQ-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.3085005
• LogD (pH = 7.4): 3.3085008
• Log P: 3.3085008
• 摩尔折射率: 106.4193 cm^3
• 极化性: 40.042137 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.33
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3