3-[2-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 761976
• 分子式: C17H19FN2O4
• 平均质量: 334.3421632
• 单一同位素质量: 334.13288532
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C17H19FN2O4/c1-10-13-8-12(18)5-4-11(13)6-7-19(10)14(21)9-20-15(22)17(2,3)24-16(20)23/h4-5,8,10H,6-7,9H2,1-3H3
• InChIKey: FIHGJQJJUDVSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-[2-(7-fluoro-1-methyl-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: 16.010798
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9461777
• LogD (pH = 7.4): 1.9461777
• Log P: 1.9461777
• 摩尔折射率: 83.4578 cm^3
• 极化性: 32.085754 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: 2.61
• LOG S: -3.87
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2