5,5-dimethyl-9-[2-(morpholin-4-yl)-2-oxoethoxy]-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase编号: 224509
• 分子式: C24H29NO6
• 平均质量: 427.49016
• 单一同位素质量: 427.19948765
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)N2CCOCC2)OC(CC1)(C)C
• Canonical SMILES: O=C(N1CCOCC1)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C24H29NO6/c1-24(2)8-7-17-18(31-24)13-19(29-14-20(26)25-9-11-28-12-10-25)21-15-5-3-4-6-16(15)23(27)30-22(17)21/h13H,3-12,14H2,1-2H3
• InChIKey: NAWYGRFTNZCIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-9-[2-(morpholin-4-yl)-2-oxoethoxy]-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC传统名: 5,5-dimethyl-9-[2-(morpholin-4-yl)-2-oxoethoxy]-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

登记号

• PubChem SID: 164280419
• PubChem CID: 52905015

理论计算性质

• Acid pKa: 16.543053
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.669875
• LogD (pH = 7.4): 2.669875
• Log P: 2.669875
• 摩尔折射率: 114.2562 cm^3
• 极化性: 44.35218 Å^3
• 极化表面积: 74.3 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