N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 658960
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)C1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C20H27N3O3/c24-18(21-8-11-22-12-13-26-19(22)25)20(23-9-4-1-5-10-23)14-16-6-2-3-7-17(16)15-20/h2-3,6-7H,1,4-5,8-15H2,(H,21,24)
• InChIKey: SKDYCPHVTKSALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.370591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77103525
• LogD (pH = 7.4): 0.99913293
• Log P: 1.9694945
• 摩尔折射率: 99.2657 cm^3
• 极化性: 38.563145 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.76
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5