N-(2H-1,3-benzodioxol-5-ylmethyl)-6-imino-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: 199824
• 分子式: C23H21N5O4
• 平均质量: 431.44394
• 单一同位素质量: 431.15935418
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1C(C)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cc2c(n(c1=N)C(C)C)nc1n(c2=O)cccc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H21N5O4/c1-13(2)28-20(24)15(10-16-21(28)26-19-5-3-4-8-27(19)23(16)30)22(29)25-11-14-6-7-17-18(9-14)32-12-31-17/h3-10,13,24H,11-12H2,1-2H3,(H,25,29)
• InChIKey: JJPXJMFZHAEXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-imino-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: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-imino-7-isopropyl-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: 164255734
• PubChem CID: 3778685

理论计算性质

• Acid pKa: 14.794183
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5295146
• LogD (pH = 7.4): 1.5518402
• Log P: 1.5521325
• 摩尔折射率: 139.0898 cm^3
• 极化性: 44.144955 Å^3
• 极化表面积: 107.32 Å^2
• 可自由旋转的化学键: 4
• 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