2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-3-yl acetate

• ChemBase编号: 215229
• 分子式: C41H40N2O10
• 平均质量: 720.7637
• 单一同位素质量: 720.26829549
• SMILES: n1(c(=O)n(C2OC(C(C2)OC(=O)C)COC(c2ccc(cc2)OC)(c2ccc(cc2)OC)c2ccccc2)cc(c1=O)C)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)n1c(=O)c(C)cn(c1=O)C1OC(C(C1)OC(=O)C)COC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C41H40N2O10/c1-26-24-42(40(47)43(38(26)45)39(46)28-11-17-32(48-3)18-12-28)37-23-35(52-27(2)44)36(53-37)25-51-41(29-9-7-6-8-10-29,30-13-19-33(49-4)20-14-30)31-15-21-34(50-5)22-16-31/h6-22,24,35-37H,23,25H2,1-5H3
• InChIKey: XLGBXHBEJSUKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-3-yl acetate
• IUPAC传统名: 2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl acetate

登记号

• PubChem SID: 164271139
• PubChem CID: 4979069

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 6.4919224
• LogD (pH = 7.4): 6.4919224
• Log P: 6.4919224
• 摩尔折射率: 193.9909 cm^3
• 极化性: 75.182304 Å^3
• 极化表面积: 130.14 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds