1-(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}propanoyl)piperidine-4-carboxamide

• ChemBase编号: 210921
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C25H28N2O5/c1-14-16(6-7-23(28)27-10-8-15(9-11-27)24(26)29)25(30)32-21-13-22-19(12-18(14)21)17-4-2-3-5-20(17)31-22/h12-13,15H,2-11H2,1H3,(H2,26,29)
• InChIKey: DJSCHLPUJIFWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(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}propanoyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(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}propanoyl)piperidine-4-carboxamide

登记号

• PubChem SID: 164266831
• PubChem CID: 1794586

理论计算性质

• Acid pKa: 16.234707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3292463
• LogD (pH = 7.4): 2.3292491
• Log P: 2.3292491
• 摩尔折射率: 119.2296 cm^3
• 极化性: 46.664284 Å^3
• 极化表面积: 102.84 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