2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-6-(4-hydroxyphenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 776462
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)O)c1cc(CN(Cc2cocc2)C)ccc1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccc(cc1)O
• InChI: InChI=1S/C23H21N3O3/c1-26(14-17-9-10-29-15-17)13-16-3-2-4-19(11-16)23-24-21(12-22(28)25-23)18-5-7-20(27)8-6-18/h2-12,15,27H,13-14H2,1H3,(H,24,25,28)
• InChIKey: ZMLQCDVRLOCWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-6-(4-hydroxyphenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-6-(4-hydroxyphenyl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenyl)-6-(4-hydroxyphenyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.789062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85449946
• LogD (pH = 7.4): 2.5713005
• Log P: 2.8597298
• 摩尔折射率: 113.3529 cm^3
• 极化性: 42.408127 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.22
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 6