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

• ChemBase编号: 220611
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c12c(O/C(=C\c3ccc(cc3)OC)/C1=O)c(c1c(c2)CN(CO1)CCOC)C
• Canonical SMILES: COCCN1COc2c(C1)cc1c(c2C)O/C(=C\c2ccc(cc2)OC)/C1=O
• InChI: InChI=1S/C22H23NO5/c1-14-21-16(12-23(13-27-21)8-9-25-2)11-18-20(24)19(28-22(14)18)10-15-4-6-17(26-3)7-5-15/h4-7,10-11H,8-9,12-13H2,1-3H3/b19-10-
• InChIKey: GDEZMNLIKORPKB-GRSHGNNSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276521
• PubChem CID: 42506612

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2259884
• LogD (pH = 7.4): 3.233257
• Log P: 3.2333505
• 摩尔折射率: 107.4406 cm^3
• 极化性: 40.924454 Å^3
• 极化表面积: 57.23 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