3-(2-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 733943
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)C(=O)CN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CC(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H27N3O3/c26-19(14-24-12-13-28-22(24)27)25-11-10-17-16-8-4-5-9-18(16)23-20(17)21(25)15-6-2-1-3-7-15/h4-5,8-9,15,21,23H,1-3,6-7,10-14H2
• InChIKey: JAZXBHBUFLHTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-[2-(1-cyclohexyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.284113
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.940398
• LogD (pH = 7.4): 2.940398
• Log P: 2.940398
• 摩尔折射率: 105.9155 cm^3
• 极化性: 42.227104 Å^3
• 极化表面积: 65.64 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: 1
• Log P: 3.69
• LOG S: -4.71
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3