6-ethyl-2-{3-[(2-phenylmorpholin-4-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 711170
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1([nH]c(=O)cc(n1)CC)c1cc(CN2CC(OCC2)c2ccccc2)ccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-2-20-14-22(27)25-23(24-20)19-10-6-7-17(13-19)15-26-11-12-28-21(16-26)18-8-4-3-5-9-18/h3-10,13-14,21H,2,11-12,15-16H2,1H3,(H,24,25,27)
• InChIKey: RZUUOXFNDNNXFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-{3-[(2-phenylmorpholin-4-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-ethyl-2-{3-[(2-phenylmorpholin-4-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-ethyl-2-{3-[(2-phenylmorpholin-4-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.075883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9340264
• LogD (pH = 7.4): 3.3791656
• Log P: 3.489801
• 摩尔折射率: 112.2633 cm^3
• 极化性: 42.621124 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5