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

• ChemBase编号: 223947
• 分子式: C24H27NO7
• 平均质量: 441.47368
• 单一同位素质量: 441.17875221
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c2ccc2c1CN(CO2)CCCOC
• Canonical SMILES: COCCCN1COc2c(C1)c1O/C(=C\c3cc(OC)c(c(c3)OC)OC)/C(=O)c1cc2
• InChI: InChI=1S/C24H27NO7/c1-27-9-5-8-25-13-17-18(31-14-25)7-6-16-22(26)19(32-23(16)17)10-15-11-20(28-2)24(30-4)21(12-15)29-3/h6-7,10-12H,5,8-9,13-14H2,1-4H3/b19-10-
• InChIKey: LITPJJJMJQTQTF-GRSHGNNSSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-12-(3-methoxypropyl)-4-[(3,4,5-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-(3-methoxypropyl)-4-[(3,4,5-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: 164279857
• PubChem CID: 25282646

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.449832
• LogD (pH = 7.4): 2.4643579
• Log P: 2.4645462
• 摩尔折射率: 120.1912 cm^3
• 极化性: 46.062706 Å^3
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 8
• 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