6-(4-fluorophenyl)-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 468600
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(nc(cc(=O)[nH]1)c1ccc(cc1)F)c1c(CN2CCCOCC2)cccc1
• Canonical SMILES: Fc1ccc(cc1)c1cc(=O)[nH]c(n1)c1ccccc1CN1CCOCCC1
• InChI: InChI=1S/C22H22FN3O2/c23-18-8-6-16(7-9-18)20-14-21(27)25-22(24-20)19-5-2-1-4-17(19)15-26-10-3-12-28-13-11-26/h1-2,4-9,14H,3,10-13,15H2,(H,24,25,27)
• InChIKey: OTUSKYVEMNKYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(4-fluorophenyl)-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(4-fluorophenyl)-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.891237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.091110915
• LogD (pH = 7.4): 1.6675195
• Log P: 2.1537805
• 摩尔折射率: 108.4023 cm^3
• 极化性: 40.491264 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.11
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4