3-{2-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 647364
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(c2nc3c([nH]2)cccc3)C1
• Canonical SMILES: O=C(N1CC(C1)c1nc2c([nH]1)cccc2)CN1C(=O)NCC1=O
• InChI: InChI=1S/C15H15N5O3/c21-12-5-16-15(23)20(12)8-13(22)19-6-9(7-19)14-17-10-3-1-2-4-11(10)18-14/h1-4,9H,5-8H2,(H,16,23)(H,17,18)
• InChIKey: LRUZCTMXSRSBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.527526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.195034
• LogD (pH = 7.4): -1.0095038
• Log P: -1.0064489
• 摩尔折射率: 79.2804 cm^3
• 极化性: 31.581774 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.24
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3