N-[3-(dibutylamino)propyl]-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]benzamide

• ChemBase编号: 203353
• 分子式: C33H43N5O4
• 平均质量: 573.72562
• 单一同位素质量: 573.33150488
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCCN(CCCC)CCCC)cccc1
• Canonical SMILES: CCCCN(CCCC)CCCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C33H43N5O4/c1-5-7-18-36(19-8-6-2)20-11-17-34-30(39)25-12-9-10-13-28(25)38-31(40)33(3)29-24(16-21-37(33)32(38)41)26-22-23(42-4)14-15-27(26)35-29/h9-10,12-15,22,35H,5-8,11,16-21H2,1-4H3,(H,34,39)/t33-/m0/s1
• InChIKey: LNKNOKKWVJWMOC-XIFFEERXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259263
• PubChem CID: 16400686

理论计算性质

• Acid pKa: 14.087624
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2435359
• LogD (pH = 7.4): 1.8814396
• Log P: 4.7259846
• 摩尔折射率: 165.0319 cm^3
• 极化性: 64.242 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 13
• 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