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

• ChemBase编号: 653677
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN2CCCOCC2)ccc1)c1c(Cl)cccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1ccccc1Cl)c1cccc(c1)CN1CCOCCC1
• InChI: InChI=1S/C22H22ClN3O2/c23-19-8-2-1-7-18(19)20-14-21(27)25-22(24-20)17-6-3-5-16(13-17)15-26-9-4-11-28-12-10-26/h1-3,5-8,13-14H,4,9-12,15H2,(H,24,25,27)
• InChIKey: OTOFGOLGGVANLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.76
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.13

JChem

• 摩尔折射率: 112.9907 cm^3
• 极化性: 42.71205 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
• Acid pKa: 8.863528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5279581
• LogD (pH = 7.4): 2.281187
• Log P: 2.6496341