N-heptyl-3-[(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: 202692
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCCCCCC)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCCCCCCNC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C28H32N4O3/c1-3-4-5-6-9-16-29-25(33)19-11-10-12-20(18-19)32-26(34)28(2)24-22(15-17-31(28)27(32)35)21-13-7-8-14-23(21)30-24/h7-8,10-14,18,30H,3-6,9,15-17H2,1-2H3,(H,29,33)/t28-/m0/s1
• InChIKey: IDQYKQGWGRJXIJ-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: N-heptyl-3-[(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-heptyl-3-[(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: 164258602
• PubChem CID: 16400302

理论计算性质

• Acid pKa: 14.395491
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.814858
• LogD (pH = 7.4): 4.8148584
• Log P: 4.8148584
• 摩尔折射率: 135.6136 cm^3
• 极化性: 52.830116 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 8
• 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