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

• ChemBase编号: 197500
• 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)n1CCc1ccccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cc3c(n(c2=N)CCc2ccccc2)nc2n(c3=O)cccc2)ccc1OC
• InChI: InChI=1S/C30H29N5O4/c1-38-24-12-11-21(18-25(24)39-2)13-15-32-29(36)22-19-23-28(33-26-10-6-7-16-34(26)30(23)37)35(27(22)31)17-14-20-8-4-3-5-9-20/h3-12,16,18-19,31H,13-15,17H2,1-2H3,(H,32,36)
• InChIKey: AXNKCJIGXBCNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-7-(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: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-7-(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: 164253410
• PubChem CID: 5134567

理论计算性质

• Acid pKa: 15.165918
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.114132
• LogD (pH = 7.4): 3.141607
• Log P: 3.141969
• 摩尔折射率: 171.2045 cm^3
• 极化性: 56.205616 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