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

• ChemBase编号: 196431
• 分子式: C23H23N5O4
• 平均质量: 433.45982
• 单一同位素质量: 433.17500424
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc2c(n(c1=N)CCc1ccc(c(c1)OC)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C23H23N5O4/c1-25-22(29)15-13-16-21(26-19-6-4-5-10-27(19)23(16)30)28(20(15)24)11-9-14-7-8-17(31-2)18(12-14)32-3/h4-8,10,12-13,24H,9,11H2,1-3H3,(H,25,29)
• InChIKey: UTEAHUKHISXGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-N-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• IUPAC传统名: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-N-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: 164252341
• PubChem CID: 3703452

理论计算性质

• Acid pKa: 15.101807
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1007167
• LogD (pH = 7.4): 1.1284691
• Log P: 1.1288347
• 摩尔折射率: 141.8369 cm^3
• 极化性: 44.795475 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