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-(3-methoxypropyl)benzamide

• ChemBase编号: 202705
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCCOC)cccc1
• Canonical SMILES: COCCCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C26H28N4O5/c1-26-22-17(19-15-16(35-3)9-10-20(19)28-22)11-13-29(26)25(33)30(24(26)32)21-8-5-4-7-18(21)23(31)27-12-6-14-34-2/h4-5,7-10,15,28H,6,11-14H2,1-3H3,(H,27,31)/t26-/m0/s1
• InChIKey: XDZXPZIASBYJFE-SANMLTNESA-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-(3-methoxypropyl)benzamide
• 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-(3-methoxypropyl)benzamide

登记号

• PubChem SID: 164258615
• PubChem CID: 6570710

理论计算性质

• Acid pKa: 14.087061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0125663
• LogD (pH = 7.4): 2.0125663
• Log P: 2.0125663
• 摩尔折射率: 130.3091 cm^3
• 极化性: 50.526005 Å^3
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

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