6-imino-7-[2-(4-methoxyphenyl)ethyl]-N-[(4-methoxyphenyl)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: 201682
• 分子式: C29H27N5O4
• 平均质量: 509.55578
• 单一同位素质量: 509.20630437
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1ccc(cc1)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc2c(n(c1=N)CCc1ccc(cc1)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C29H27N5O4/c1-37-21-10-6-19(7-11-21)14-16-34-26(30)23(28(35)31-18-20-8-12-22(38-2)13-9-20)17-24-27(34)32-25-5-3-4-15-33(25)29(24)36/h3-13,15,17,30H,14,16,18H2,1-2H3,(H,31,35)
• InChIKey: RDRRWXBETKJJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-7-[2-(4-methoxyphenyl)ethyl]-N-[(4-methoxyphenyl)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: 6-imino-7-[2-(4-methoxyphenyl)ethyl]-N-[(4-methoxyphenyl)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: 164257592
• PubChem CID: 3749172

理论计算性质

• Acid pKa: 14.974476
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.8258188
• LogD (pH = 7.4): 2.8529506
• Log P: 2.8533077
• 摩尔折射率: 166.4495 cm^3
• 极化性: 54.361275 Å^3
• 极化表面积: 107.32 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