6-imino-7-[2-(4-methoxyphenyl)ethyl]-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: 195511
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1ccc(cc1)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc2c(n(c1=N)CCc1ccc(cc1)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C22H21N5O3/c1-24-21(28)16-13-17-20(25-18-5-3-4-11-26(18)22(17)29)27(19(16)23)12-10-14-6-8-15(30-2)9-7-14/h3-9,11,13,23H,10,12H2,1-2H3,(H,24,28)
• InChIKey: QXPABZAHAVUOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-7-[2-(4-methoxyphenyl)ethyl]-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: 6-imino-7-[2-(4-methoxyphenyl)ethyl]-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: 164251421
• PubChem CID: 5100160

理论计算性质

• Acid pKa: 15.315273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2583916
• LogD (pH = 7.4): 1.2861403
• Log P: 1.2865059
• 摩尔折射率: 135.3737 cm^3
• 极化性: 42.260838 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