2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-[3-(dimethylamino)propyl]acetamide

• ChemBase编号: 214039
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCCN(C)C)OC(CC1)(C)C
• Canonical SMILES: CN(CCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C24H32N2O5/c1-24(2)10-9-17-18(31-24)13-19(29-14-20(27)25-11-6-12-26(3)4)21-15-7-5-8-16(15)23(28)30-22(17)21/h13H,5-12,14H2,1-4H3,(H,25,27)
• InChIKey: GMJGALLMKNTWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-[3-(dimethylamino)propyl]acetamide
• IUPAC传统名: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-[3-(dimethylamino)propyl]acetamide

登记号

• PubChem SID: 164269949
• PubChem CID: 4869339

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 14.950347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0251173
• LogD (pH = 7.4): 0.40608174
• Log P: 2.298735
• 摩尔折射率: 118.5685 cm^3
• 极化性: 45.888077 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds