3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase编号: 628358
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C1(=O)N(C2CCN(Cc3cc4c(OCCO4)cc3)CC2)CCO1
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H22N2O4/c20-17-19(7-8-23-17)14-3-5-18(6-4-14)12-13-1-2-15-16(11-13)22-10-9-21-15/h1-2,11,14H,3-10,12H2
• InChIKey: QOVIXLNGMLOOFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1210383
• LogD (pH = 7.4): 0.6032324
• Log P: 1.1292418
• 摩尔折射率: 84.935 cm^3
• 极化性: 33.201862 Å^3
• 极化表面积: 51.24 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: 1.3
• LOG S: -1.62
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3