3-{2-[2-(3-fluorophenyl)azepan-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 855825
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1C(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C19H23FN2O4/c1-19(2)17(24)22(18(25)26-19)12-16(23)21-10-5-3-4-9-15(21)13-7-6-8-14(20)11-13/h6-8,11,15H,3-5,9-10,12H2,1-2H3
• InChIKey: HNXFENKSUIMMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-fluorophenyl)azepan-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-{2-[2-(3-fluorophenyl)azepan-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-{2-[2-(3-fluorophenyl)azepan-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.011404
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8444161
• LogD (pH = 7.4): 2.8444161
• Log P: 2.8444161
• 摩尔折射率: 92.1426 cm^3
• 极化性: 35.740566 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.72
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3