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-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 216270
• 分子式: C29H29FN2O5
• 平均质量: 504.5493632
• 单一同位素质量: 504.20605026
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCc2c3c([nH]c2)ccc(c3)F)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCCc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C29H29FN2O5/c1-29(2)10-8-20-23(37-29)13-24(26-18-4-3-5-19(18)28(34)36-27(20)26)35-15-25(33)31-11-9-16-14-32-22-7-6-17(30)12-21(16)22/h6-7,12-14,32H,3-5,8-11,15H2,1-2H3,(H,31,33)
• InChIKey: YQYXYICKUBAZPW-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-[2-(5-fluoro-1H-indol-3-yl)ethyl]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-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164272180
• PubChem CID: 16406670

理论计算性质

• Acid pKa: 14.406756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4747286
• LogD (pH = 7.4): 4.4747286
• Log P: 4.4747286
• 摩尔折射率: 136.3545 cm^3
• 极化性: 53.279263 Å^3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds