5-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 438978
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(c2nc3c(o2)cccc3)CC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(o1)cccc2)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H21N5O4/c1-20-13(16(25)21(2)18(20)26)11-15(24)22-7-9-23(10-8-22)17-19-12-5-3-4-6-14(12)27-17/h3-6,13H,7-11H2,1-2H3
• InChIKey: PZBZUDNGKNPREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-{2-[4-(1,3-benzoxazol-2-yl)-1-piperazinyl]-2-oxoethyl}-1,3-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.180957
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33359954
• LogD (pH = 7.4): 0.3336028
• Log P: 0.3336029
• 摩尔折射率: 95.6714 cm^3
• 极化性: 37.4428 Å^3
• 极化表面积: 90.2 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: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.1
• 极化表面积: 90.2 Å^2
• 可自由旋转的化学键: 3