7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-N-[(4-methoxyphenyl)methyl]-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: 199000
• 分子式: C31H31N5O5
• 平均质量: 553.60834
• 单一同位素质量: 553.23251912
• SMILES: c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc2c(n(c1=N)CCc1ccc(c(c1)OC)OC)nc1n(c2=O)cccc1C
• InChI: InChI=1S/C31H31N5O5/c1-19-6-5-14-36-28(19)34-29-24(31(36)38)17-23(30(37)33-18-21-7-10-22(39-2)11-8-21)27(32)35(29)15-13-20-9-12-25(40-3)26(16-20)41-4/h5-12,14,16-17,32H,13,15,18H2,1-4H3,(H,33,37)
• InChIKey: DQWMDBOZKSUERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-N-[(4-methoxyphenyl)methyl]-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: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-N-[(4-methoxyphenyl)methyl]-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: 164254910
• PubChem CID: 3757362

理论计算性质

• Acid pKa: 14.850175
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.0640707
• LogD (pH = 7.4): 3.0908349
• Log P: 3.091187
• 摩尔折射率: 177.2698 cm^3
• 极化性: 58.728397 Å^3
• 极化表面积: 116.55 Å^2
• 可自由旋转的化学键: 9
• 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