5-(3-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione

• ChemBase编号: 735200
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H24N4O4/c1-12-3-4-14(9-13(12)2)10-22-7-8-23(11-17(22)25)16(24)6-5-15-18(26)21-19(27)20-15/h3-4,9,15H,5-8,10-11H2,1-2H3,(H2,20,21,26,27)
• InChIKey: BXWCVYRBFJVSND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• 别名: 5-{3-[4-(3,4-dimethylbenzyl)-3-oxo-1-piperazinyl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.637045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.103955016
• LogD (pH = 7.4): 0.10150615
• Log P: 0.10398637
• 摩尔折射率: 98.3722 cm^3
• 极化性: 37.55893 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.21
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5