N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)-2-phenoxyacetamide

• ChemBase编号: 226790
• 分子式: C29H28N2O6
• 平均质量: 500.54242
• 单一同位素质量: 500.19473663
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)COc2ccccc2)c(cc1)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(c(c1)NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C29H28N2O6/c1-18-9-10-20(13-23(18)30-26(32)16-35-21-7-5-4-6-8-21)27(33)24-15-22-19(11-12-31(24)2)14-25-29(28(22)34-3)37-17-36-25/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,30,32)
• InChIKey: PAQQSBUJXLAXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)-2-phenoxyacetamide
• IUPAC传统名: N-(5-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2-methylphenyl)-2-phenoxyacetamide

登记号

• PubChem SID: 164282700
• PubChem CID: 71753942

理论计算性质

• Acid pKa: 12.503529
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.3188767
• LogD (pH = 7.4): 4.323538
• Log P: 4.3236012
• 摩尔折射率: 141.9772 cm^3
• 极化性: 53.08869 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds