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

• ChemBase编号: 198972
• 分子式: C27H29N5O5
• 平均质量: 503.54966
• 单一同位素质量: 503.21686905
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CC1OCCC1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cc3c(n(c2=N)CC2CCCO2)nc2n(c3=O)cccc2)ccc1OC
• InChI: InChI=1S/C27H29N5O5/c1-35-21-9-8-17(14-22(21)36-2)10-11-29-26(33)19-15-20-25(30-23-7-3-4-12-31(23)27(20)34)32(24(19)28)16-18-6-5-13-37-18/h3-4,7-9,12,14-15,18,28H,5-6,10-11,13,16H2,1-2H3,(H,29,33)
• InChIKey: DKONDWKMQBULON-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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: 164254882
• PubChem CID: 3559378

理论计算性质

• Acid pKa: 15.089133
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.5392152
• LogD (pH = 7.4): 1.5473194
• Log P: 1.5474237
• 摩尔折射率: 160.0916 cm^3
• 极化性: 52.208836 Å^3
• 极化表面积: 116.55 Å^2
• 可自由旋转的化学键: 8
• 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