5-ethoxy-1-methyl-6-{[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 183697
• 分子式: C29H26N2O5
• 平均质量: 482.52714
• 单一同位素质量: 482.18417194
• SMILES: C1(=C(C(NC(=O)N1C)c1ccccc1)OCC)COc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: CCOC1=C(COc2ccc3c(c2)oc(=O)cc3c2ccccc2)N(C)C(=O)NC1c1ccccc1
• InChI: InChI=1S/C29H26N2O5/c1-3-34-28-24(31(2)29(33)30-27(28)20-12-8-5-9-13-20)18-35-21-14-15-22-23(19-10-6-4-7-11-19)17-26(32)36-25(22)16-21/h4-17,27H,3,18H2,1-2H3,(H,30,33)
• InChIKey: UDRGPKDTFTVKML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-1-methyl-6-{[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-ethoxy-1-methyl-6-{[(2-oxo-4-phenylchromen-7-yl)oxy]methyl}-4-phenyl-3,4-dihydropyrimidin-2-one

登记号

• PubChem SID: 164239607
• PubChem CID: 4554889

理论计算性质

• Acid pKa: 12.260615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6222317
• LogD (pH = 7.4): 3.6222265
• Log P: 3.6222317
• 摩尔折射率: 147.0527 cm^3
• 极化性: 52.347317 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds