methyl 4-{5-cyano-6-imino-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,11,16-pentaen-4-yl}benzoate

• ChemBase编号: 214486
• 分子式: C23H17N3O4
• 平均质量: 399.39878
• 单一同位素质量: 399.12190604
• SMILES: c1(c(=N)n2c(cc1c1ccc(C(=O)OC)cc1)c1c(cc3c(c1)OCO3)CC2)C#N
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc2c3cc4OCOc4cc3CCn2c(=N)c1C#N
• InChI: InChI=1S/C23H17N3O4/c1-28-23(27)14-4-2-13(3-5-14)16-9-19-17-10-21-20(29-12-30-21)8-15(17)6-7-26(19)22(25)18(16)11-24/h2-5,8-10,25H,6-7,12H2,1H3
• InChIKey: CDAADDCHKHMCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-cyano-6-imino-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,11,16-pentaen-4-yl}benzoate
• IUPAC传统名: methyl 4-{5-cyano-6-imino-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,11,16-pentaen-4-yl}benzoate

登记号

• PubChem SID: 164270396
• PubChem CID: 4967676

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9059858
• LogD (pH = 7.4): 2.6670494
• Log P: 2.6948602
• 摩尔折射率: 122.0275 cm^3
• 极化性: 41.374115 Å^3
• 极化表面积: 95.64 Å^2
• 可自由旋转的化学键: 3
• 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