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

• ChemBase编号: 201389
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1C(C)C)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cc2c(n(c1=N)C(C)C)nc1n(c2=O)cccc1
• InChI: InChI=1S/C24H25N5O3/c1-15(2)29-21(25)18(23(30)26-12-11-16-7-9-17(32-3)10-8-16)14-19-22(29)27-20-6-4-5-13-28(20)24(19)31/h4-10,13-15,25H,11-12H2,1-3H3,(H,26,30)
• InChIKey: PTPVLWNGOFRZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-7-(propan-2-yl)-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• IUPAC传统名: 6-imino-7-isopropyl-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: 164257299
• PubChem CID: 3728390

理论计算性质

• 摩尔折射率: 144.5411 cm^3
• 极化性: 46.013565 Å^3
• 极化表面积: 98.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.251058
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0369914
• LogD (pH = 7.4): 2.059593
• Log P: 2.0598888

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds