N-[3-(diethylamino)propyl]-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: 202955
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCCN(CC)CC)cccc1
• Canonical SMILES: CCN(CCCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC
• InChI: InChI=1S/C28H33N5O3/c1-4-31(5-2)17-10-16-29-25(34)21-12-7-9-14-23(21)33-26(35)28(3)24-20(15-18-32(28)27(33)36)19-11-6-8-13-22(19)30-24/h6-9,11-14,30H,4-5,10,15-18H2,1-3H3,(H,29,34)/t28-/m0/s1
• InChIKey: OUNJJDDBLWCWTO-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-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: 164258865
• PubChem CID: 16400456

理论计算性质

• Acid pKa: 14.060481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4929417
• LogD (pH = 7.4): 0.54542524
• Log P: 2.9494736
• 摩尔折射率: 140.3187 cm^3
• 极化性: 54.3587 Å^3
• 极化表面积: 88.75 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

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