N,7-bis[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-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: 212375
• 分子式: C33H35N5O6
• 平均质量: 597.6609
• 单一同位素质量: 597.25873387
• SMILES: c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1cc2c(n(c1=N)CCc1ccc(c(c1)OC)OC)nc1n(c2=O)cccc1C
• InChI: InChI=1S/C33H35N5O6/c1-20-7-6-15-38-30(20)36-31-24(33(38)40)19-23(32(39)35-14-12-21-8-10-25(41-2)27(17-21)43-4)29(34)37(31)16-13-22-9-11-26(42-3)28(18-22)44-5/h6-11,15,17-19,34H,12-14,16H2,1-5H3,(H,35,39)
• InChIKey: GFBUHQACAWEWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-bis[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-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: N,7-bis[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-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: 164268285
• PubChem CID: 5132261

理论计算性质

• Acid pKa: 14.972008
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 3.1947227
• LogD (pH = 7.4): 3.2218204
• Log P: 3.222177
• 摩尔折射率: 188.488 cm^3
• 极化性: 63.099117 Å^3
• 极化表面积: 125.78 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds