1-[4-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 689859
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(C=CC2)CCCC)cc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C18H21N3O3/c1-2-3-5-14-6-4-11-20(14)17(23)13-7-9-15(10-8-13)21-12-16(22)19-18(21)24/h4,6-10,14H,2-3,5,11-12H2,1H3,(H,19,22,24)
• InChIKey: HRKLXFYRTAYCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-[4-(2-butyl-2,5-dihydropyrrole-1-carbonyl)phenyl]imidazolidine-2,4-dione
• 别名: 1-{4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]phenyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.064491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9132148
• LogD (pH = 7.4): 1.904136
• Log P: 1.913332
• 摩尔折射率: 91.0866 cm^3
• 极化性: 34.14179 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.58
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5