2,7-dimethyl-6-[3-(morpholin-4-yl)-3-oxopropyl]-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

• ChemBase编号: 224483
• 分子式: C24H27NO5
• 平均质量: 409.47488
• 单一同位素质量: 409.18892297
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCOCC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(N1CCOCC1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C24H27NO5/c1-14-16(7-8-21(26)25-9-11-28-12-10-25)24(27)30-22-15(2)23-19(13-18(14)22)17-5-3-4-6-20(17)29-23/h13H,3-12H2,1-2H3
• InChIKey: VCNRPOOGPWXODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-6-[3-(morpholin-4-yl)-3-oxopropyl]-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one
• IUPAC传统名: 2,7-dimethyl-6-[3-(morpholin-4-yl)-3-oxopropyl]-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

登记号

• PubChem SID: 164280393
• PubChem CID: 52904997

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3580012
• LogD (pH = 7.4): 3.358002
• Log P: 3.358002
• 摩尔折射率: 113.1412 cm^3
• 极化性: 44.22534 Å^3
• 极化表面积: 68.98 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