(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-11-(pyridin-3-ylmethyl)-4,13-dioxa-11-azatricyclo[7.4.0.03,7]trideca-1,3(7),8-trien-6-one

• ChemBase编号: 221028
• 分子式: C26H24N2O5
• 平均质量: 444.47916
• 单一同位素质量: 444.16852188
• SMILES: c12c(O/C(=C\c3c(c(OC)ccc3)OC)/C1=O)c(c1c(c2)CN(CO1)Cc1cnccc1)C
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)cc1c(c2C)OCN(C1)Cc1cccnc1
• InChI: InChI=1S/C26H24N2O5/c1-16-24-19(14-28(15-32-24)13-17-6-5-9-27-12-17)10-20-23(29)22(33-25(16)20)11-18-7-4-8-21(30-2)26(18)31-3/h4-12H,13-15H2,1-3H3/b22-11-
• InChIKey: PWFGOLRTTFSBDQ-JJFYIABZSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-11-(pyridin-3-ylmethyl)-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one
• IUPAC传统名: (5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-11-(pyridin-3-ylmethyl)-4,13-dioxa-11-azatricyclo[7.4.0.0^3,^7]trideca-1,3(7),8-trien-6-one

登记号

• PubChem SID: 164276938
• PubChem CID: 42507147

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6185794
• LogD (pH = 7.4): 3.6293168
• Log P: 3.6294553
• 摩尔折射率: 125.316 cm^3
• 极化性: 47.761227 Å^3
• 极化表面积: 70.12 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