3-(2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 693184
• 分子式: C16H16ClN3O3
• 平均质量: 333.76954
• 单一同位素质量: 333.08801907
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CN1C(=O)OCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CN1CCOC1=O
• InChI: InChI=1S/C16H16ClN3O3/c17-12-3-1-2-10-11-8-19(5-4-13(11)18-15(10)12)14(21)9-20-6-7-23-16(20)22/h1-3,18H,4-9H2
• InChIKey: MDUNLUKSJZQLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-[2-(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.4272585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1416907
• LogD (pH = 7.4): 1.1416907
• Log P: 1.1416907
• 摩尔折射率: 85.4155 cm^3
• 极化性: 33.821873 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.68
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2