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

• ChemBase编号: 341969
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H20FN3O3/c18-13-6-4-5-12(9-13)14-7-2-1-3-8-20(14)16(23)11-21-15(22)10-19-17(21)24/h4-6,9,14H,1-3,7-8,10-11H2,(H,19,24)
• InChIKey: XKNSGKVVHHJJHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.551639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.113725
• LogD (pH = 7.4): 1.113695
• Log P: 1.1137253
• 摩尔折射率: 84.8852 cm^3
• 极化性: 32.506573 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.0
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3