5-ethoxy-1-methyl-6-[({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 182753
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: C1(=C(C(NC(=O)N1C)c1ccccc1)OCC)COc1cc2oc(=O)c3c(c2cc1)CCCC3
• Canonical SMILES: CCOC1=C(COc2ccc3c(c2)oc(=O)c2c3CCCC2)N(C(=O)NC1c1ccccc1)C
• InChI: InChI=1S/C27H28N2O5/c1-3-32-25-22(29(2)27(31)28-24(25)17-9-5-4-6-10-17)16-33-18-13-14-20-19-11-7-8-12-21(19)26(30)34-23(20)15-18/h4-6,9-10,13-15,24H,3,7-8,11-12,16H2,1-2H3,(H,28,31)
• InChIKey: NFBSJWPTDYNXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-1-methyl-6-[({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-ethoxy-1-methyl-6-[({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]-4-phenyl-3,4-dihydropyrimidin-2-one

登记号

• PubChem SID: 164238663
• PubChem CID: 5178228

理论计算性质

• Acid pKa: 12.269165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3093896
• LogD (pH = 7.4): 3.3093843
• Log P: 3.3093896
• 摩尔折射率: 129.5389 cm^3
• 极化性: 49.404236 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 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