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

• ChemBase编号: 201549
• 分子式: C24H25N5O4
• 平均质量: 447.4864
• 单一同位素质量: 447.19065431
• SMILES: c12c(c(=O)n3c(n2)c(ccc3)C)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)cccc1C
• InChI: InChI=1S/C24H25N5O4/c1-14-6-5-10-29-21(14)27-22-17(24(29)31)13-16(23(30)26-2)20(25)28(22)11-9-15-7-8-18(32-3)19(12-15)33-4/h5-8,10,12-13,25H,9,11H2,1-4H3,(H,26,30)
• InChIKey: OBHXLBUAAGDVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-N,11-dimethyl-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,11-dimethyl-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: 164257459
• PubChem CID: 4593786

理论计算性质

• Acid pKa: 15.152529
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4966289
• LogD (pH = 7.4): 1.5240244
• Log P: 1.5243852
• 摩尔折射率: 146.194 cm^3
• 极化性: 46.63179 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