3-(2-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 511293
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H22N4O4/c1-12-4-3-5-14(8-12)10-20-6-7-21(13(2)17(20)25)16(24)11-22-15(23)9-19-18(22)26/h3-5,8,13H,6-7,9-11H2,1-2H3,(H,19,26)
• InChIKey: BNVWGHYTUKMLDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-{2-[2-methyl-4-(3-methylbenzyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.996942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35462508
• LogD (pH = 7.4): -0.3546358
• Log P: -0.35462496
• 摩尔折射率: 93.5219 cm^3
• 极化性: 35.802727 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.17
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4