N-(4-ethoxyphenyl)-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: 210968
• 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)Nc2ccc(cc2)OCC)cccc1
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H26N4O4/c1-3-37-19-14-12-18(13-15-19)30-27(34)21-9-5-7-11-24(21)33-28(35)25-16-22-20-8-4-6-10-23(20)31-26(22)17(2)32(25)29(33)36/h4-15,17,25,31H,3,16H2,1-2H3,(H,30,34)/t17?,25-/m0/s1
• InChIKey: HFEQVOOIAXJGHK-HHPDBAQJSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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: 164266878
• PubChem CID: 16403583

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.399357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.357767
• LogD (pH = 7.4): 4.357726
• Log P: 4.3577676
• 摩尔折射率: 140.4127 cm^3
• 极化性: 54.075264 Å^3
• 极化表面积: 94.74 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds