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-methylbenzamide

• ChemBase编号: 201943
• 分子式: C27H27N3O8
• 平均质量: 521.51858
• 单一同位素质量: 521.17981484
• SMILES: n1(c(=O)n(c(=O)c(c1O)C(=O)/C=C/c1c(c2c(cc1CCN(C(=O)c1ccccc1)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)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C27H27N3O8/c1-28(24(32)16-8-6-5-7-9-16)13-12-17-14-20-23(38-15-37-20)22(36-4)18(17)10-11-19(31)21-25(33)29(2)27(35)30(3)26(21)34/h5-11,14,33H,12-13,15H2,1-4H3/b11-10+
• InChIKey: PKSFWNFYRFQSQU-ZHACJKMWSA-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-methylbenzamide
• 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-methylbenzamide

登记号

• PubChem SID: 164257853
• PubChem CID: 54703344

理论计算性质

• Acid pKa: 5.736369
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.5823748
• LogD (pH = 7.4): 1.1139548
• Log P: 2.7810323
• 摩尔折射率: 147.5523 cm^3
• 极化性: 51.907158 Å^3
• 极化表面积: 125.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: CDCl3
• 分类: Derivatives & analogs of Natural Compounds