(14Z)-12,12-dimethyl-14-(piperidin-1-ylmethylidene)-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,5,7,9-tetraene-4,13-dione

• ChemBase编号: 185588
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: C\1(=C\N2CCCCC2)/c2c3oc(=O)ccc3ccc2OC(C1=O)(C)C
• Canonical SMILES: O=c1ccc2c(o1)c1c(cc2)OC(C(=O)/C/1=C\N1CCCCC1)(C)C
• InChI: InChI=1S/C20H21NO4/c1-20(2)19(23)14(12-21-10-4-3-5-11-21)17-15(25-20)8-6-13-7-9-16(22)24-18(13)17/h6-9,12H,3-5,10-11H2,1-2H3/b14-12-
• InChIKey: YSECHPURTOEANS-OWBHPGMISA-N

名称和登记号

名称

• IUPAC标准名: (14Z)-12,12-dimethyl-14-(piperidin-1-ylmethylidene)-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraene-4,13-dione
• IUPAC传统名: (14Z)-12,12-dimethyl-14-(piperidin-1-ylmethylidene)-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraene-4,13-dione

登记号

• PubChem SID: 164241498
• PubChem CID: 1797686

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1327968
• LogD (pH = 7.4): 3.3213422
• Log P: 3.3243635
• 摩尔折射率: 95.743 cm^3
• 极化性: 36.213264 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 1
• 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