N-(butan-2-yl)-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: 214613
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NC(CC)C)OC(CC1)(C)C
• Canonical SMILES: CCC(NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C23H29NO5/c1-5-13(2)24-19(25)12-27-18-11-17-16(9-10-23(3,4)29-17)21-20(18)14-7-6-8-15(14)22(26)28-21/h11,13H,5-10,12H2,1-4H3,(H,24,25)
• InChIKey: XCUQPMVNMGZFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-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: 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-(sec-butyl)acetamide

登记号

• PubChem SID: 164270523
• PubChem CID: 4967932

理论计算性质

• Acid pKa: 14.78159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.516036
• LogD (pH = 7.4): 3.516036
• Log P: 3.516036
• 摩尔折射率: 109.3754 cm^3
• 极化性: 42.52158 Å^3
• 极化表面积: 73.86 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