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

• ChemBase编号: 224064
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c12O/C(=C\c3ccc(cc3)OC)/C(=O)c2ccc2c1CN(CO2)CCOC
• Canonical SMILES: COCCN1COc2c(C1)c1O/C(=C\c3ccc(cc3)OC)/C(=O)c1cc2
• InChI: InChI=1S/C21H21NO5/c1-24-10-9-22-12-17-18(26-13-22)8-7-16-20(23)19(27-21(16)17)11-14-3-5-15(25-2)6-4-14/h3-8,11H,9-10,12-13H2,1-2H3/b19-11-
• InChIKey: PGFQNIHNWNYFSR-ODLFYWEKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279974
• PubChem CID: 25282498

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7161539
• LogD (pH = 7.4): 2.7198813
• Log P: 2.719929
• 摩尔折射率: 102.3994 cm^3
• 极化性: 39.159397 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