N-[(2-methoxyphenyl)methyl]-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase编号: 211165
• 分子式: C29H26N4O4
• 平均质量: 494.54114
• 单一同位素质量: 494.19540533
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCc2c(OC)cccc2)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H26N4O4/c1-17-26-21(19-10-4-6-12-22(19)31-26)15-24-28(35)33(29(36)32(17)24)23-13-7-5-11-20(23)27(34)30-16-18-9-3-8-14-25(18)37-2/h3-14,17,24,31H,15-16H2,1-2H3,(H,30,34)/t17?,24-/m0/s1
• InChIKey: GMKZCYMRWMWOBR-UCSBTNPJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

登记号

• PubChem SID: 164267075
• PubChem CID: 16403699

理论计算性质

• Acid pKa: 12.911998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7078643
• LogD (pH = 7.4): 3.707863
• Log P: 3.7078643
• 摩尔折射率: 138.7183 cm^3
• 极化性: 53.890938 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5
• 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