N-cyclopropyl-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)acetamide

• ChemBase编号: 214458
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NC2CC2)OC(CC1)(C)C
• Canonical SMILES: O=C(NC1CC1)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C22H25NO5/c1-22(2)9-8-15-16(28-22)10-17(26-11-18(24)23-12-6-7-12)19-13-4-3-5-14(13)21(25)27-20(15)19/h10,12H,3-9,11H2,1-2H3,(H,23,24)
• InChIKey: GXXXWWDDXNEGFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-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)acetamide
• IUPAC传统名: N-cyclopropyl-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)acetamide

登记号

• PubChem SID: 164270368
• PubChem CID: 4967617

理论计算性质

• Acid pKa: 14.640055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6856952
• LogD (pH = 7.4): 2.6856952
• Log P: 2.6856952
• 摩尔折射率: 102.8952 cm^3
• 极化性: 39.963875 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 4
• 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