N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

• ChemBase编号: 195616
• 分子式: C31H31N5O5
• 平均质量: 553.60834
• 单一同位素质量: 553.23251912
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1ccc(cc1)OC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C31H31N5O5/c1-39-22-10-7-20(8-11-22)14-17-36-28(32)23(19-24-29(36)34-27-6-4-5-16-35(27)31(24)38)30(37)33-15-13-21-9-12-25(40-2)26(18-21)41-3/h4-12,16,18-19,32H,13-15,17H2,1-3H3,(H,33,37)
• InChIKey: PHLBIVOCNVMCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

登记号

• PubChem SID: 164251526
• PubChem CID: 3818638

理论计算性质

• Acid pKa: 15.083226
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.9564714
• LogD (pH = 7.4): 2.983936
• Log P: 2.9842978
• 摩尔折射率: 177.6677 cm^3
• 极化性: 58.730194 Å^3
• 极化表面积: 116.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds