3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase编号: 632212
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C19H22N2O4/c1-12-3-4-15-13(2)17(25-16(15)11-12)18(22)20-7-5-14(6-8-20)21-9-10-24-19(21)23/h3-4,11,14H,5-10H2,1-2H3
• InChIKey: KJFCWHBKJWDDDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0786722
• LogD (pH = 7.4): 2.0786722
• Log P: 2.0786722
• 摩尔折射率: 93.1077 cm^3
• 极化性: 36.259007 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.82
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 2