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

• ChemBase编号: 650403
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCN(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(o1)cccc2)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C18H20N4O5/c1-18(2)15(24)22(17(25)27-18)11-14(23)20-7-9-21(10-8-20)16-19-12-5-3-4-6-13(12)26-16/h3-6H,7-11H2,1-2H3
• InChIKey: DKEQYNVAGXMIPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.065653
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3916452
• LogD (pH = 7.4): 1.3916485
• Log P: 1.3916485
• 摩尔折射率: 93.5874 cm^3
• 极化性: 37.01743 Å^3
• 极化表面积: 96.19 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: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.45
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 3