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

• ChemBase编号: 197138
• 分子式: C29H27N5O3
• 平均质量: 493.55638
• 单一同位素质量: 493.21138975
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1ccc(cc1)OC)C(=O)NCCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C29H27N5O3/c1-37-22-12-10-21(11-13-22)15-18-34-26(30)23(28(35)31-16-14-20-7-3-2-4-8-20)19-24-27(34)32-25-9-5-6-17-33(25)29(24)36/h2-13,17,19,30H,14-16,18H2,1H3,(H,31,35)
• InChIKey: CAASBKMRCKDXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-7-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(2-phenylethyl)-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-[2-(4-methoxyphenyl)ethyl]-2-oxo-N-(2-phenylethyl)-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: 164253048
• PubChem CID: 3827433

理论计算性质

• Acid pKa: 15.299333
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.271816
• LogD (pH = 7.4): 3.2992785
• Log P: 3.2996402
• 摩尔折射率: 164.7413 cm^3
• 极化性: 53.68313 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