5,5-dimethyl-3-{2-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidine-2,4-dione

• ChemBase编号: 490735
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCC(c2nc3c(n2C)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c(n1C)cccc2)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C20H24N4O4/c1-20(2)18(26)24(19(27)28-20)12-16(25)23-10-8-13(9-11-23)17-21-14-6-4-5-7-15(14)22(17)3/h4-7,13H,8-12H2,1-3H3
• InChIKey: YOGBYLNJYBIERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-{2-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-{2-[4-(1-methyl-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-{2-[4-(1-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Log P: 1.5252403
• 摩尔折射率: 100.9445 cm^3
• 极化性: 40.24733 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.09075
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3651886
• LogD (pH = 7.4): 1.522769

Provided by Chembridge

• Log P: 2.39
• LOG S: -4.04
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0