(4Z)-12-(propan-2-yl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-5-one

• ChemBase编号: 223773
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c12c3CN(COc3ccc2C(=O)/C(=C/c2c(c(c(cc2)OC)OC)OC)/O1)C(C)C
• Canonical SMILES: COc1ccc(c(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc1c2CN(CO1)C(C)C
• InChI: InChI=1S/C23H25NO6/c1-13(2)24-11-16-17(29-12-24)9-7-15-20(25)19(30-22(15)16)10-14-6-8-18(26-3)23(28-5)21(14)27-4/h6-10,13H,11-12H2,1-5H3/b19-10-
• InChIKey: SFAPEWDGITXWST-GRSHGNNSSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-12-(propan-2-yl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one
• IUPAC传统名: (4Z)-12-isopropyl-4-[(2,3,4-trimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one

登记号

• PubChem SID: 164279683
• PubChem CID: 25282584

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.212992
• LogD (pH = 7.4): 3.2247925
• Log P: 3.224945
• 摩尔折射率: 113.4497 cm^3
• 极化性: 43.515495 Å^3
• 极化表面积: 66.46 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