1-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 327284
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H21FN4O3/c19-14-2-4-15(5-3-14)21-8-1-9-22(13-12-21)17(25)7-11-23-10-6-16(24)20-18(23)26/h2-6,10H,1,7-9,11-13H2,(H,20,24,26)
• InChIKey: GCUVJULFWDMXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.7620325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6409284
• LogD (pH = 7.4): 0.6625237
• Log P: 0.6646921
• 摩尔折射率: 94.896 cm^3
• 极化性: 35.250923 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.13
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4