5-methoxy-6-(2-methylprop-2-en-1-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase编号: 218902
• 分子式: C23H18N2O2
• 平均质量: 354.40122
• 单一同位素质量: 354.13682783
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OC)ccn4)cccc3
• Canonical SMILES: COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C23H18N2O2/c1-13(2)12-17-19(27-3)9-8-18-20(17)16-10-11-24-21-14-6-4-5-7-15(14)23(26)25(18)22(16)21/h4-11H,1,12H2,2-3H3
• InChIKey: JKCQDNNWZHKLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-6-(2-methylprop-2-en-1-yl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC传统名: 5-methoxy-6-(2-methylprop-2-en-1-yl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

登记号

• PubChem SID: 164274812
• PubChem CID: 16408842

理论计算性质

• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2883224
• LogD (pH = 7.4): 4.2912498
• Log P: 4.2912874
• 摩尔折射率: 104.9948 cm^3
• 极化性: 44.07407 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds