6-imino-7-[(4-methoxyphenyl)methyl]-2-oxo-N-(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: 197770
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1Cc1ccc(cc1)OC)C(=O)NCC1OCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H25N5O4/c1-33-17-9-7-16(8-10-17)15-30-22(26)19(24(31)27-14-18-5-4-12-34-18)13-20-23(30)28-21-6-2-3-11-29(21)25(20)32/h2-3,6-11,13,18,26H,4-5,12,14-15H2,1H3,(H,27,31)
• InChIKey: REVGSMFILFTBCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-7-[(4-methoxyphenyl)methyl]-2-oxo-N-(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-7-[(4-methoxyphenyl)methyl]-2-oxo-N-(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: 164253680
• PubChem CID: 3776489

理论计算性质

• Acid pKa: 14.978651
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4085402
• LogD (pH = 7.4): 1.4163336
• Log P: 1.4164338
• 摩尔折射率: 148.8734 cm^3
• 极化性: 47.834602 Å^3
• 极化表面积: 107.32 Å^2
• 可自由旋转的化学键: 6
• 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