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]-N-[3-(morpholin-4-yl)propyl]benzamide

• ChemBase编号: 203913
• 分子式: C28H31N5O4
• 平均质量: 501.57684
• 单一同位素质量: 501.2376045
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCCN2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCCCN1CCOCC1
• InChI: InChI=1S/C28H31N5O4/c1-28-24-20(19-7-2-4-9-22(19)30-24)11-14-32(28)27(36)33(26(28)35)23-10-5-3-8-21(23)25(34)29-12-6-13-31-15-17-37-18-16-31/h2-5,7-10,30H,6,11-18H2,1H3,(H,29,34)/t28-/m0/s1
• InChIKey: DTADBAGMAIPARK-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: 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]-N-[3-(morpholin-4-yl)propyl]benzamide
• IUPAC传统名: 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]-N-[3-(morpholin-4-yl)propyl]benzamide

登记号

• PubChem SID: 164259823
• PubChem CID: 6571496

理论计算性质

• Acid pKa: 14.060458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.56067485
• LogD (pH = 7.4): 1.8867848
• Log P: 2.017357
• 摩尔折射率: 139.896 cm^3
• 极化性: 54.322628 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 6
• 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