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

• ChemBase编号: 201950
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CC1OCCC1)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cc2c(n(c1=N)CC1CCCO1)nc1n(c2=O)cccc1
• InChI: InChI=1S/C26H27N5O4/c1-34-18-9-7-17(8-10-18)11-12-28-25(32)20-15-21-24(29-22-6-2-3-13-30(22)26(21)33)31(23(20)27)16-19-5-4-14-35-19/h2-3,6-10,13,15,19,27H,4-5,11-12,14,16H2,1H3,(H,28,32)
• InChIKey: NHANKPYHANHANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-7-(oxolan-2-ylmethyl)-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-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-7-(oxolan-2-ylmethyl)-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: 164257860
• PubChem CID: 3749349

理论计算性质

• Acid pKa: 15.189794
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6968645
• LogD (pH = 7.4): 1.7049904
• Log P: 1.705095
• 摩尔折射率: 153.6284 cm^3
• 极化性: 49.673744 Å^3
• 极化表面积: 107.32 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