ethyl 2-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraen-11-yl}-2-oxoacetate

• ChemBase编号: 224224
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)C1=Cc2c(CCN1C)cc1c(c2OC)OCO1
• InChI: InChI=1S/C17H19NO6/c1-4-22-17(20)14(19)12-8-11-10(5-6-18(12)2)7-13-16(15(11)21-3)24-9-23-13/h7-8H,4-6,9H2,1-3H3
• InChIKey: BFTZOOKIHAOTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}-2-oxoacetate
• IUPAC传统名: ethyl 2-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}-2-oxoacetate

登记号

• PubChem SID: 164280134
• PubChem CID: 51052209

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3263164
• LogD (pH = 7.4): 2.3265784
• Log P: 2.3265817
• 摩尔折射率: 87.1575 cm^3
• 极化性: 32.96325 Å^3
• 极化表面积: 74.3 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