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

• ChemBase编号: 833253
• 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)c1ccc(CN2CCCOCC2)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1ccccc1Cl)c1ccc(cc1)CN1CCOCCC1
• InChI: InChI=1S/C22H22ClN3O2/c23-19-5-2-1-4-18(19)20-14-21(27)25-22(24-20)17-8-6-16(7-9-17)15-26-10-3-12-28-13-11-26/h1-2,4-9,14H,3,10-13,15H2,(H,24,25,27)
• InChIKey: KCOAXMWESKTDFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.914065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3106875
• LogD (pH = 7.4): 2.0679727
• Log P: 2.6118333
• 摩尔折射率: 112.9907 cm^3
• 极化性: 42.711998 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: 3.13
• LOG S: -4.76
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4