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-(2-methoxyphenoxy)acetamide

• ChemBase编号: 224189
• 分子式: C29H28N2O7
• 平均质量: 516.54182
• 单一同位素质量: 516.18965125
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(NC(=O)COc2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1OCC(=O)Nc1ccc(cc1)C(=O)C1=Cc2c(CCN1C)cc1c(c2OC)OCO1
• InChI: InChI=1S/C29H28N2O7/c1-31-13-12-19-14-25-29(38-17-37-25)28(35-3)21(19)15-22(31)27(33)18-8-10-20(11-9-18)30-26(32)16-36-24-7-5-4-6-23(24)34-2/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,30,32)
• InChIKey: BYTORSIRTJECEY-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-(2-methoxyphenoxy)acetamide
• 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-(2-methoxyphenoxy)acetamide

登记号

• PubChem SID: 164280099
• PubChem CID: 51052174

理论计算性质

• Acid pKa: 12.314001
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.6475623
• LogD (pH = 7.4): 3.6524408
• Log P: 3.6525085
• 摩尔折射率: 143.3992 cm^3
• 极化性: 53.857674 Å^3
• 极化表面积: 95.56 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

• 分类: Derivatives & analogs of Natural Compounds