3-[2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 848372
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1Cc2c(cc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C17H20N2O5/c1-17(2)15(21)19(16(22)24-17)10-14(20)18-7-6-11-8-13(23-3)5-4-12(11)9-18/h4-5,8H,6-7,9-10H2,1-3H3
• InChIKey: BBNXZNKGFQDLBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-[2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-[2-(6-methoxy-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: 16.041294
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2292296
• LogD (pH = 7.4): 1.2292296
• Log P: 1.2292296
• 摩尔折射率: 85.2858 cm^3
• 极化性: 33.05747 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.32
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3