5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

• ChemBase编号: 222951
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(N2[C@@H]3C(=C[C@@H]4[C@@H]5N(C[C@H]3C4)CCCC5)CCC2)c(nc(o1)/C=C/c1cc(c(cc1)OC)OC)C#N
• Canonical SMILES: N#Cc1nc(oc1N1CCCC2=C[C@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C29H34N4O3/c1-34-25-10-8-19(14-26(25)35-2)9-11-27-31-23(17-30)29(36-27)33-13-5-6-20-15-21-16-22(28(20)33)18-32-12-4-3-7-24(21)32/h8-11,14-15,21-22,24,28H,3-7,12-13,16,18H2,1-2H3/b11-9+/t21-,22+,24+,28+/m0/s1
• InChIKey: XTQFSJDYAOBCLM-LSCOQLALSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
• IUPAC传统名: 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

登记号

• PubChem SID: 164278861
• PubChem CID: 45490594

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1218446
• LogD (pH = 7.4): 2.5495958
• Log P: 4.447528
• 摩尔折射率: 140.6899 cm^3
• 极化性: 53.502132 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds