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

• ChemBase编号: 537658
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H27N3O3/c1-25(17-18-7-3-2-4-8-18)23(15-19-9-5-6-10-20(19)16-23)21(27)24-11-12-26-13-14-29-22(26)28/h2-10H,11-17H2,1H3,(H,24,27)
• InChIKey: GGVPSKBYZXIXGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.36702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23474641
• LogD (pH = 7.4): 2.0085833
• Log P: 2.8436015
• 摩尔折射率: 111.7363 cm^3
• 极化性: 43.35139 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7