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

• ChemBase编号: 519371
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c(o1)cccc2)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C19H21N3O5/c1-19(2)17(24)22(18(25)27-19)11-15(23)21-9-5-6-12(10-21)16-20-13-7-3-4-8-14(13)26-16/h3-4,7-8,12H,5-6,9-11H2,1-2H3
• InChIKey: GRKKIEMSWJKXKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.083893
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5178324
• LogD (pH = 7.4): 1.5178331
• Log P: 1.5178331
• 摩尔折射率: 93.6484 cm^3
• 极化性: 37.696564 Å^3
• 极化表面积: 92.95 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: 2.27
• LOG S: -3.85
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 3