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)benzamide

• ChemBase编号: 226596
• 分子式: C28H26N2O5
• 平均质量: 470.51644
• 单一同位素质量: 470.18417194
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc(NC(=O)c2ccccc2)c(cc1)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(c(c1)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C28H26N2O5/c1-17-9-10-20(13-22(17)29-28(32)18-7-5-4-6-8-18)25(31)23-15-21-19(11-12-30(23)2)14-24-27(26(21)33-3)35-16-34-24/h4-10,13-15H,11-12,16H2,1-3H3,(H,29,32)
• InChIKey: NLGYCFOWIJPDMN-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)benzamide
• 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)benzamide

登记号

• PubChem SID: 164282506
• PubChem CID: 71753756

理论计算性质

• Acid pKa: 10.98637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.6561484
• LogD (pH = 7.4): 4.660705
• Log P: 4.660872
• 摩尔折射率: 136.6856 cm^3
• 极化性: 50.53777 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 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