N-(2-{6-[(1E)-3-(6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-oxoprop-1-en-1-yl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylacetamide

• ChemBase编号: 208922
• 分子式: C22H25N3O8
• 平均质量: 459.4492
• 单一同位素质量: 459.16416478
• SMILES: n1(c(=O)n(c(=O)c(c1O)C(=O)/C=C/c1c(c2c(cc1CCN(C(=O)C)C)OCO2)OC)C)C
• Canonical SMILES: COc1c(/C=C/C(=O)c2c(O)n(C)c(=O)n(c2=O)C)c(CCN(C(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C22H25N3O8/c1-12(26)23(2)9-8-13-10-16-19(33-11-32-16)18(31-5)14(13)6-7-15(27)17-20(28)24(3)22(30)25(4)21(17)29/h6-7,10,28H,8-9,11H2,1-5H3/b7-6+
• InChIKey: CSTHFKXEPRMPQL-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{6-[(1E)-3-(6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-oxoprop-1-en-1-yl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylacetamide
• IUPAC传统名: N-(2-{6-[(1E)-3-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxoprop-1-en-1-yl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylacetamide

登记号

• PubChem SID: 164264832
• PubChem CID: 54687560

理论计算性质

• Acid pKa: 5.736369
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.72820044
• LogD (pH = 7.4): -0.7402195
• Log P: 0.92685777
• 摩尔折射率: 126.8818 cm^3
• 极化性: 44.434322 Å^3
• 极化表面积: 125.92 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

• 简要说明: Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds