1-[5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-methylphenyl]imidazolidin-2-one

• ChemBase编号: 421455
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2C(C=CC2)CCCC)ccc1C
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H25N3O2/c1-3-4-6-16-7-5-11-21(16)18(23)15-9-8-14(2)17(13-15)22-12-10-20-19(22)24/h5,7-9,13,16H,3-4,6,10-12H2,1-2H3,(H,20,24)
• InChIKey: JBUFYDMUBUGUHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-methylphenyl]imidazolidin-2-one
• IUPAC传统名: 1-[5-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-2-methylphenyl]imidazolidin-2-one
• 别名: 1-{5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-methylphenyl}-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): 2.7889671
• LogD (pH = 7.4): 2.7889671
• Log P: 2.7889671
• 摩尔折射率: 96.0487 cm^3
• 极化性: 35.813084 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.96
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5