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

• ChemBase编号: 223559
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc2c1CN(CO2)CCCOC
• Canonical SMILES: COCCCN1COc2c(C1)c1O/C(=C\c3cccc(c3OC)OC)/C(=O)c1cc2
• InChI: InChI=1S/C23H25NO6/c1-26-11-5-10-24-13-17-18(29-14-24)9-8-16-21(25)20(30-23(16)17)12-15-6-4-7-19(27-2)22(15)28-3/h4,6-9,12H,5,10-11,13-14H2,1-3H3/b20-12-
• InChIKey: VCCGJFXXRBGWAE-NDENLUEZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279469
• PubChem CID: 25282654

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6075056
• LogD (pH = 7.4): 2.622029
• Log P: 2.6222174
• 摩尔折射率: 113.728 cm^3
• 极化性: 43.530342 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 7
• 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