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

• ChemBase编号: 200970
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCCOC(C)C)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc2c(n(c1=N)CCCOC(C)C)nc1n(c2=O)cccc1
• InChI: InChI=1S/C26H29N5O4/c1-17(2)35-14-6-13-31-23(27)20(25(32)28-16-18-8-10-19(34-3)11-9-18)15-21-24(31)29-22-7-4-5-12-30(22)26(21)33/h4-5,7-12,15,17,27H,6,13-14,16H2,1-3H3,(H,28,32)
• InChIKey: YMMYRDYGYRGENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-[3-(propan-2-yloxy)propyl]-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-(3-isopropoxypropyl)-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: 164256880
• PubChem CID: 3338568

理论计算性质

• Acid pKa: 14.8914795
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7537338
• LogD (pH = 7.4): 1.7838145
• Log P: 1.784212
• 摩尔折射率: 155.695 cm^3
• 极化性: 50.394615 Å^3
• 极化表面积: 107.32 Å^2
• 可自由旋转的化学键: 9
• 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