N-[2-(4-methoxyphenyl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase编号: 202092
• 分子式: C30H28N4O4
• 平均质量: 508.56772
• 单一同位素质量: 508.2110554
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCc2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C30H28N4O4/c1-30-26-22(21-7-3-5-9-24(21)32-26)16-18-33(30)29(37)34(28(30)36)25-10-6-4-8-23(25)27(35)31-17-15-19-11-13-20(38-2)14-12-19/h3-14,32H,15-18H2,1-2H3,(H,31,35)/t30-/m0/s1
• InChIKey: PNNJHQVWAOTMME-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

登记号

• PubChem SID: 164258002
• PubChem CID: 6570313

理论计算性质

• Acid pKa: 14.056991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0127163
• LogD (pH = 7.4): 4.0127163
• Log P: 4.0127163
• 摩尔折射率: 143.7678 cm^3
• 极化性: 55.733627 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamer
• 分类: Derivatives & analogs of Natural Compounds