2-methoxy-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)benzamide

• ChemBase编号: 224165
• 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)c2c(OC)cccc2)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C28H26N2O6/c1-30-13-12-18-14-24-27(36-16-35-24)26(34-3)21(18)15-22(30)25(31)17-8-10-19(11-9-17)29-28(32)20-6-4-5-7-23(20)33-2/h4-11,14-15H,12-13,16H2,1-3H3,(H,29,32)
• InChIKey: POWVYTLCZQYGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-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)benzamide
• IUPAC传统名: 2-methoxy-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)benzamide

登记号

• PubChem SID: 164280075
• PubChem CID: 51052150

理论计算性质

• Acid pKa: 10.973335
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.984839
• LogD (pH = 7.4): 3.9896066
• Log P: 3.9897792
• 摩尔折射率: 138.1076 cm^3
• 极化性: 51.302067 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6
• 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