2-[(2S)-12-methoxy-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]-N-octylbenzamide

• ChemBase编号: 202471
• 分子式: C30H36N4O4
• 平均质量: 516.63124
• 单一同位素质量: 516.27365565
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCCCCCCC)cccc1
• Canonical SMILES: CCCCCCCCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C30H36N4O4/c1-4-5-6-7-8-11-17-31-27(35)22-12-9-10-13-25(22)34-28(36)30(2)26-21(16-18-33(30)29(34)37)23-19-20(38-3)14-15-24(23)32-26/h9-10,12-15,19,32H,4-8,11,16-18H2,1-3H3,(H,31,35)/t30-/m0/s1
• InChIKey: OBGKIAMSDPWRLM-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-12-methoxy-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]-N-octylbenzamide
• IUPAC传统名: 2-[(2S)-12-methoxy-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]-N-octylbenzamide

登记号

• PubChem SID: 164258381
• PubChem CID: 16400173

理论计算性质

• Acid pKa: 14.088169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.1017556
• LogD (pH = 7.4): 5.1017556
• Log P: 5.1017556
• 摩尔折射率: 146.6778 cm^3
• 极化性: 57.188614 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

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