3-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase编号: 768202
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C1(=O)N(C2CCN(C(=O)C3Cc4c(OC3)cccc4)CC2)CCO1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C18H22N2O4/c21-17(14-11-13-3-1-2-4-16(13)24-12-14)19-7-5-15(6-8-19)20-9-10-23-18(20)22/h1-4,14-15H,5-12H2
• InChIKey: JUGTYNJKVDLQEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-[1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)piperidin-4-yl]-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): 1.0205598
• LogD (pH = 7.4): 1.0205599
• Log P: 1.0205599
• 摩尔折射率: 87.5102 cm^3
• 极化性: 34.061314 Å^3
• 极化表面积: 59.08 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: 1.59
• LOG S: -2.97
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2