3-{1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 533596
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCC(CC1)N1CCOC1=O)c([nH]2)C
• InChI: InChI=1S/C21H27N3O3/c1-13-10-14(2)20-18(11-13)17(15(3)22-20)12-19(25)23-6-4-16(5-7-23)24-8-9-27-21(24)26/h10-11,16,22H,4-9,12H2,1-3H3
• InChIKey: YNRGIVHCLIQKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-{1-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.857046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2780364
• LogD (pH = 7.4): 2.2780364
• Log P: 2.2780364
• 摩尔折射率: 104.6767 cm^3
• 极化性: 40.881714 Å^3
• 极化表面积: 65.64 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.14
• 极化表面积: 65.64 Å^2