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-(propan-2-yl)acetamide

• ChemBase编号: 214005
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)C
• InChI: InChI=1S/C22H25NO4/c1-11(2)23-19(24)10-16-12(3)15-9-17-14-7-5-6-8-18(14)26-21(17)13(4)20(15)27-22(16)25/h9,11H,5-8,10H2,1-4H3,(H,23,24)
• InChIKey: KBECJCKQJUMDMQ-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-(propan-2-yl)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-isopropylacetamide

登记号

• PubChem SID: 164269915
• PubChem CID: 4869304

理论计算性质

• Acid pKa: 14.662144
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6816406
• LogD (pH = 7.4): 3.6816406
• Log P: 3.6816406
• 摩尔折射率: 103.7364 cm^3
• 极化性: 40.574306 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 3
• 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