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-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 214583
• 分子式: C24H29NO6
• 平均质量: 427.49016
• 单一同位素质量: 427.19948765
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCC2OCCC2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCC1CCCO1
• InChI: InChI=1S/C24H29NO6/c1-24(2)9-8-17-18(31-24)11-19(29-13-20(26)25-12-14-5-4-10-28-14)21-15-6-3-7-16(15)23(27)30-22(17)21/h11,14H,3-10,12-13H2,1-2H3,(H,25,26)
• InChIKey: AAMQNAOCXUVGAH-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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164270493
• PubChem CID: 4967868

理论计算性质

• Acid pKa: 14.702498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6387196
• LogD (pH = 7.4): 2.6387196
• Log P: 2.6387196
• 摩尔折射率: 113.9387 cm^3
• 极化性: 44.35218 Å^3
• 极化表面积: 83.09 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