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

• ChemBase编号: 201586
• 分子式: C28H27N5O5
• 平均质量: 513.54448
• 单一同位素质量: 513.20121899
• SMILES: c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(=N)c(cc2c1nc1c(C)cccn1c2=O)C(=O)NCc1ccco1
• InChI: InChI=1S/C28H27N5O5/c1-17-6-4-11-33-25(17)31-26-21(28(33)35)15-20(27(34)30-16-19-7-5-13-38-19)24(29)32(26)12-10-18-8-9-22(36-2)23(14-18)37-3/h4-9,11,13-15,29H,10,12,16H2,1-3H3,(H,30,34)
• InChIKey: DOJNZNVQCDZMAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-6-imino-11-methyl-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: 7-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-6-imino-11-methyl-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: 164257496
• PubChem CID: 3290338

理论计算性质

• Acid pKa: 13.406452
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.28213
• LogD (pH = 7.4): 2.3087542
• Log P: 2.309105
• 摩尔折射率: 163.1975 cm^3
• 极化性: 53.097507 Å^3
• 极化表面积: 120.46 Å^2
• 可自由旋转的化学键: 8
• 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