6-imino-4-(3-methoxyphenyl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,11,16-pentaene-5-carbonitrile

• ChemBase编号: 214382
• 分子式: C22H17N3O3
• 平均质量: 371.38868
• 单一同位素质量: 371.12699142
• SMILES: c1(c(=N)n2c(cc1c1cc(OC)ccc1)c1c(cc3c(c1)OCO3)CC2)C#N
• Canonical SMILES: COc1cccc(c1)c1cc2c3cc4OCOc4cc3CCn2c(=N)c1C#N
• InChI: InChI=1S/C22H17N3O3/c1-26-15-4-2-3-13(7-15)16-9-19-17-10-21-20(27-12-28-21)8-14(17)5-6-25(19)22(24)18(16)11-23/h2-4,7-10,24H,5-6,12H2,1H3
• InChIKey: WLYQITNBDFGSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-4-(3-methoxyphenyl)-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,11,16-pentaene-5-carbonitrile
• IUPAC传统名: 6-imino-4-(3-methoxyphenyl)-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,11,16-pentaene-5-carbonitrile

登记号

• PubChem SID: 164270292
• PubChem CID: 4869929

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7426836
• LogD (pH = 7.4): 2.505738
• Log P: 2.533712
• 摩尔折射率: 116.4654 cm^3
• 极化性: 39.4599 Å^3
• 极化表面积: 78.57 Å^2
• 可自由旋转的化学键: 2
• 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