7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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: 195244
• 分子式: C30H29N5O5
• 平均质量: 539.58176
• 单一同位素质量: 539.21686905
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc2c(n(c1=N)CCc1ccc(c(c1)OC)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C30H29N5O5/c1-38-21-10-7-20(8-11-21)18-32-29(36)22-17-23-28(33-26-6-4-5-14-34(26)30(23)37)35(27(22)31)15-13-19-9-12-24(39-2)25(16-19)40-3/h4-12,14,16-17,31H,13,15,18H2,1-3H3,(H,32,36)
• InChIKey: HJXBWVBFYNIOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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: 164251154
• PubChem CID: 4257127

理论计算性质

• Acid pKa: 14.81042
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.6681564
• LogD (pH = 7.4): 2.6952794
• Log P: 2.6956365
• 摩尔折射率: 172.9127 cm^3
• 极化性: 56.889793 Å^3
• 极化表面积: 116.55 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