N-(4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}phenyl)-2-phenoxyacetamide

• ChemBase编号: 224148
• 分子式: C28H26N2O6
• 平均质量: 486.51584
• 单一同位素质量: 486.17908656
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(NC(=O)COc2ccccc2)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C28H26N2O6/c1-30-13-12-19-14-24-28(36-17-35-24)27(33-2)22(19)15-23(30)26(32)18-8-10-20(11-9-18)29-25(31)16-34-21-6-4-3-5-7-21/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,29,31)
• InChIKey: CVCMFJQSHPKSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}phenyl)-2-phenoxyacetamide
• IUPAC传统名: N-(4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}phenyl)-2-phenoxyacetamide

登记号

• PubChem SID: 164280058
• PubChem CID: 51052134

理论计算性质

• Acid pKa: 12.315337
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.8052335
• LogD (pH = 7.4): 3.810112
• Log P: 3.8101797
• 摩尔折射率: 136.936 cm^3
• 极化性: 51.32544 Å^3
• 极化表面积: 86.33 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