2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)benzamide

• ChemBase编号: 214170
• 分子式: C26H24N2O5
• 平均质量: 444.47916
• 单一同位素质量: 444.16852188
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C26H24N2O5/c1-14-15(10-11-24(29)28-20-8-4-2-7-17(20)25(27)30)26(31)33-22-13-23-19(12-18(14)22)16-6-3-5-9-21(16)32-23/h2,4,7-8,12-13H,3,5-6,9-11H2,1H3,(H2,27,30)(H,28,29)
• InChIKey: BYPRAORHLWKVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)benzamide
• IUPAC传统名: 2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)benzamide

登记号

• PubChem SID: 164270080
• PubChem CID: 4869585

理论计算性质

• Acid pKa: 12.634088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3576136
• LogD (pH = 7.4): 4.3576117
• Log P: 4.3576136
• 摩尔折射率: 124.7656 cm^3
• 极化性: 47.544926 Å^3
• 极化表面积: 111.63 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