2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(3-hydroxypropyl)acetamide

• ChemBase编号: 214341
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCO)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C22H25NO5/c1-12-15-10-17-14-6-3-4-7-18(14)27-21(17)13(2)20(15)28-22(26)16(12)11-19(25)23-8-5-9-24/h10,24H,3-9,11H2,1-2H3,(H,23,25)
• InChIKey: MLELHOXAMYIZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,7-dimethyl-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}-N-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-{2,7-dimethyl-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}-N-(3-hydroxypropyl)acetamide

登记号

• PubChem SID: 164270251
• PubChem CID: 4869856

理论计算性质

• Acid pKa: 14.664087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2781153
• LogD (pH = 7.4): 2.2781155
• Log P: 2.2781155
• 摩尔折射率: 105.7267 cm^3
• 极化性: 41.199512 Å^3
• 极化表面积: 88.77 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