(5E)-5-[(4-methoxyphenyl)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: 220631
• 分子式: C25H22N2O4
• 平均质量: 414.45318
• 单一同位素质量: 414.15795719
• SMILES: c12c(O/C(=C/c3ccc(cc3)OC)/C1=O)c(c1c(c2)CN(CO1)Cc1cnccc1)C
• Canonical SMILES: COc1ccc(cc1)/C=C\1/Oc2c(C1=O)cc1c(c2C)OCN(C1)Cc1cccnc1
• InChI: InChI=1S/C25H22N2O4/c1-16-24-19(14-27(15-30-24)13-18-4-3-9-26-12-18)11-21-23(28)22(31-25(16)21)10-17-5-7-20(29-2)8-6-17/h3-12H,13-15H2,1-2H3/b22-10+
• InChIKey: KYBAUDRRIABFEK-LSHDLFTRSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-5-[(4-methoxyphenyl)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: (5E)-5-[(4-methoxyphenyl)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: 164276541
• PubChem CID: 42506636

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7762504
• LogD (pH = 7.4): 3.786988
• Log P: 3.7871265
• 摩尔折射率: 118.8528 cm^3
• 极化性: 45.237873 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4
• 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