N-[3-(diethylamino)propyl]-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: 203173
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCCN(CC)CC)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCN(CCCNC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC
• InChI: InChI=1S/C28H33N5O3/c1-4-31(5-2)16-9-15-29-25(34)19-10-8-11-20(18-19)33-26(35)28(3)24-22(14-17-32(28)27(33)36)21-12-6-7-13-23(21)30-24/h6-8,10-13,18,30H,4-5,9,14-17H2,1-3H3,(H,29,34)/t28-/m0/s1
• InChIKey: QYLARILJIBLDDC-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-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: 164259083
• PubChem CID: 16400578

理论计算性质

• Acid pKa: 14.395003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49294198
• LogD (pH = 7.4): 0.5454247
• Log P: 2.9494736
• 摩尔折射率: 140.3187 cm^3
• 极化性: 54.356323 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

• 分类: Derivatives & analogs of Natural Compounds