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

• ChemBase编号: 326134
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H19FN4O3/c18-13-2-4-14(5-3-13)20-7-1-8-21(11-10-20)16(24)12-22-9-6-15(23)19-17(22)25/h2-6,9H,1,7-8,10-12H2,(H,19,23,25)
• InChIKey: KTHMWVSCYOBPCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4039183
• LogD (pH = 7.4): 0.42544484
• Log P: 0.42767936
• 摩尔折射率: 90.1966 cm^3
• 极化性: 33.42457 Å^3
• 极化表面积: 72.96 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: 0.36
• LOG S: -2.03
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3