7-butyl-6-imino-N-[(4-methoxyphenyl)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: 199668
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCCC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCCCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C24H25N5O3/c1-3-4-12-29-21(25)18(23(30)26-15-16-8-10-17(32-2)11-9-16)14-19-22(29)27-20-7-5-6-13-28(20)24(19)31/h5-11,13-14,25H,3-4,12,15H2,1-2H3,(H,26,30)
• InChIKey: XYQJLMNNNKAYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-butyl-6-imino-N-[(4-methoxyphenyl)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-butyl-6-imino-N-[(4-methoxyphenyl)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: 164255578
• PubChem CID: 3827053

理论计算性质

• Acid pKa: 15.08154
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.287691
• LogD (pH = 7.4): 2.321298
• Log P: 2.3217437
• 摩尔折射率: 144.4923 cm^3
• 极化性: 46.01156 Å^3
• 极化表面积: 98.09 Å^2
• 可自由旋转的化学键: 7
• 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