1-[(3,5-dimethylphenyl)methyl]-4-(2-oxoimidazolidine-4-carbonyl)piperazin-2-one

• ChemBase编号: 527776
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)C2NC(=O)NC2)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: O=C1NCC(N1)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H22N4O3/c1-11-5-12(2)7-13(6-11)9-20-3-4-21(10-15(20)22)16(23)14-8-18-17(24)19-14/h5-7,14H,3-4,8-10H2,1-2H3,(H2,18,19,24)
• InChIKey: SMVWBNVBNCKAAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(2-oxoimidazolidine-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(2-oxoimidazolidine-4-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(2-oxo-4-imidazolidinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.190322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.05947379
• LogD (pH = 7.4): -0.059474405
• Log P: -0.059473783
• 摩尔折射率: 88.8387 cm^3
• 极化性: 33.778786 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 0.1
• LOG S: -3.0
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3