3-{1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 790731
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C1(=O)N(C2CCN(C(=O)CC3c4c(CC3)cccc4)CC2)CCO1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H24N2O3/c22-18(13-15-6-5-14-3-1-2-4-17(14)15)20-9-7-16(8-10-20)21-11-12-24-19(21)23/h1-4,15-16H,5-13H2
• InChIKey: FAHUGMZXGYAKEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-[1-(2,3-dihydro-1H-inden-1-ylacetyl)-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): 1.7341532
• LogD (pH = 7.4): 1.7341535
• Log P: 1.7341535
• 摩尔折射率: 90.7467 cm^3
• 极化性: 35.12191 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.57
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3