2-(2-{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}acetamido)benzamide

• ChemBase编号: 213708
• 分子式: C25H22N2O5
• 平均质量: 430.45258
• 单一同位素质量: 430.15287181
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C25H22N2O5/c1-13-16-10-18-14-6-3-5-9-20(14)31-22(18)12-21(16)32-25(30)17(13)11-23(28)27-19-8-4-2-7-15(19)24(26)29/h2,4,7-8,10,12H,3,5-6,9,11H2,1H3,(H2,26,29)(H,27,28)
• InChIKey: UCSGRYRGBAJWHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{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}acetamido)benzamide
• IUPAC传统名: 2-(2-{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}acetamido)benzamide

登记号

• PubChem SID: 164269618
• PubChem CID: 4868801

理论计算性质

• Acid pKa: 10.910197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9130433
• LogD (pH = 7.4): 3.9129114
• Log P: 3.9130452
• 摩尔折射率: 120.1646 cm^3
• 极化性: 45.705112 Å^3
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 4
• 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