(4E)-12-(3-methoxypropyl)-4-(phenylmethylidene)-3,10-dioxa-12-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-5-one

• ChemBase编号: 223935
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c12O/C(=C/c3ccccc3)/C(=O)c2ccc2c1CN(CO2)CCCOC
• Canonical SMILES: COCCCN1COc2c(C1)c1O/C(=C/c3ccccc3)/C(=O)c1cc2
• InChI: InChI=1S/C21H21NO4/c1-24-11-5-10-22-13-17-18(25-14-22)9-8-16-20(23)19(26-21(16)17)12-15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11,13-14H2,1H3/b19-12+
• InChIKey: IXLFLEIAGLRDGE-XDHOZWIPSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-12-(3-methoxypropyl)-4-(phenylmethylidene)-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one
• IUPAC传统名: (4E)-12-(3-methoxypropyl)-4-(phenylmethylidene)-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one

登记号

• PubChem SID: 164279845
• PubChem CID: 49652603

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9228456
• LogD (pH = 7.4): 2.9373717
• Log P: 2.93756
• 摩尔折射率: 100.8016 cm^3
• 极化性: 38.47885 Å^3
• 极化表面积: 48.0 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