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

• ChemBase编号: 430533
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1C(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C18H22FN3O3/c19-14-6-4-5-13(11-14)15-7-2-1-3-10-21(15)17(24)12-22-16(23)8-9-20-18(22)25/h4-6,11,15H,1-3,7-10,12H2,(H,20,25)
• InChIKey: VRVANVMDYZVKDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.928753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.350738
• LogD (pH = 7.4): 1.3507369
• Log P: 1.350738
• 摩尔折射率: 89.5846 cm^3
• 极化性: 34.33392 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: 0.8
• LOG S: -2.42
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3