3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 502664
• 分子式: C16H17ClN2O4
• 平均质量: 336.77018
• 单一同位素质量: 336.08768471
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C16H17ClN2O4/c1-16(2)14(21)19(15(22)23-16)9-13(20)18-7-6-11-10(8-18)4-3-5-12(11)17/h3-5H,6-9H2,1-2H3
• InChIKey: AJWZQMTWYRZVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-[2-(5-chloro-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.041277
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9909455
• LogD (pH = 7.4): 1.9909455
• Log P: 1.9909455
• 摩尔折射率: 83.6274 cm^3
• 极化性: 32.437885 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.94
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2