7-ethyl-6-imino-N-[(4-methoxyphenyl)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: 200444
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc2c(n(c1=N)CC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C22H21N5O3/c1-3-26-19(23)16(21(28)24-13-14-7-9-15(30-2)10-8-14)12-17-20(26)25-18-6-4-5-11-27(18)22(17)29/h4-12,23H,3,13H2,1-2H3,(H,24,28)
• InChIKey: GXLNNMQTJJXBET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-6-imino-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
• IUPAC传统名: 7-ethyl-6-imino-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: 164256354
• PubChem CID: 5152491

理论计算性质

• Acid pKa: 14.997913
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3150607
• LogD (pH = 7.4): 1.354131
• Log P: 1.3546528
• 摩尔折射率: 135.3673 cm^3
• 极化性: 42.334305 Å^3
• 极化表面积: 98.09 Å^2
• 可自由旋转的化学键: 5
• 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