3-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 680256
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(=O)N(CC(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)CCO1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CN1CCOC1=O
• InChI: InChI=1S/C19H25N3O3/c23-18(14-22-11-12-25-19(22)24)21-9-7-20(8-10-21)17-6-5-15-3-1-2-4-16(15)13-17/h1-4,17H,5-14H2
• InChIKey: RVOKDEDHSIAZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-oxo-2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.363081
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8718239
• LogD (pH = 7.4): 0.8547559
• Log P: 1.3877009
• 摩尔折射率: 94.6126 cm^3
• 极化性: 36.57578 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.32
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3