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

• ChemBase编号: 201874
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCCC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H29N5O4/c1-4-5-13-31-23(27)18(16-19-24(31)29-22-8-6-7-14-30(22)26(19)33)25(32)28-12-11-17-9-10-20(34-2)21(15-17)35-3/h6-10,14-16,27H,4-5,11-13H2,1-3H3,(H,28,32)
• InChIKey: GEPSWFIVXGAFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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: 164257784
• PubChem CID: 3717662

理论计算性质

• Acid pKa: 15.175033
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4182527
• LogD (pH = 7.4): 2.452282
• Log P: 2.4527338
• 摩尔折射率: 155.7105 cm^3
• 极化性: 50.38178 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds