1-(3-chlorophenyl)-4-(1-methyl-2-oxoimidazolidine-4-carbonyl)piperazin-2-one

• ChemBase编号: 477597
• 分子式: C15H17ClN4O3
• 平均质量: 336.77348
• 单一同位素质量: 336.0989181
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C15H17ClN4O3/c1-18-8-12(17-15(18)23)14(22)19-5-6-20(13(21)9-19)11-4-2-3-10(16)7-11/h2-4,7,12H,5-6,8-9H2,1H3,(H,17,23)
• InChIKey: CHAVWLVSLWMYPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.77248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3251105
• LogD (pH = 7.4): -0.32511213
• Log P: -0.3251105
• 摩尔折射率: 83.6228 cm^3
• 极化性: 32.183807 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.31
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2