7-butyl-6-imino-N-[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: 199834
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCCC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: CCCCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C25H27N5O3/c1-3-4-14-30-22(26)19(24(31)27-13-12-17-8-10-18(33-2)11-9-17)16-20-23(30)28-21-7-5-6-15-29(21)25(20)32/h5-11,15-16,26H,3-4,12-14H2,1-2H3,(H,27,31)
• InChIKey: MPQXETCPRHQGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-butyl-6-imino-N-[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: 7-butyl-6-imino-N-[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: 164255744
• PubChem CID: 3709827

理论计算性质

• Acid pKa: 15.288779
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5759308
• LogD (pH = 7.4): 2.6099534
• Log P: 2.610405
• 摩尔折射率: 149.2473 cm^3
• 极化性: 47.853054 Å^3
• 极化表面积: 98.09 Å^2
• 可自由旋转的化学键: 8
• 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