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

• ChemBase编号: 588222
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C19H22N2O5/c1-12-15-4-3-14(24-2)11-16(15)26-17(12)18(22)20-7-5-13(6-8-20)21-9-10-25-19(21)23/h3-4,11,13H,5-10H2,1-2H3
• InChIKey: NESVWHDBQUHNJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4075795
• LogD (pH = 7.4): 1.4075795
• Log P: 1.4075795
• 摩尔折射率: 94.5297 cm^3
• 极化性: 37.032745 Å^3
• 极化表面积: 72.22 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: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.42
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 3