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

• ChemBase编号: 195396
• 分子式: C30H29N5O4
• 平均质量: 523.58236
• 单一同位素质量: 523.22195443
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C(=O)NCCc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C30H29N5O4/c1-38-24-12-11-21(18-25(24)39-2)14-17-35-27(31)22(29(36)32-15-13-20-8-4-3-5-9-20)19-23-28(35)33-26-10-6-7-16-34(26)30(23)37/h3-12,16,18-19,31H,13-15,17H2,1-2H3,(H,32,36)
• InChIKey: VMHDMEGJEPCKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-N-(2-phenylethyl)-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-2-oxo-N-(2-phenylethyl)-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: 164251306
• PubChem CID: 3632378

理论计算性质

• Acid pKa: 15.122254
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1141407
• LogD (pH = 7.4): 3.1416073
• Log P: 3.141969
• 摩尔折射率: 171.2045 cm^3
• 极化性: 56.205433 Å^3
• 极化表面积: 107.32 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