5-ethoxy-16,17-dimethoxy-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: 216798
• 分子式: C22H18N2O4
• 平均质量: 374.38932
• 单一同位素质量: 374.12665707
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC)ccn4)ccc(c3OC)OC
• Canonical SMILES: CCOc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C22H18N2O4/c1-4-28-12-5-7-16-15(11-12)13-9-10-23-19-14-6-8-17(26-2)21(27-3)18(14)22(25)24(16)20(13)19/h5-11H,4H2,1-3H3
• InChIKey: XRPTVIUQNIKZFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-16,17-dimethoxy-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-ethoxy-16,17-dimethoxy-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: 164272708
• PubChem CID: 8016360

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9876807
• LogD (pH = 7.4): 2.990781
• Log P: 2.990821
• 摩尔折射率: 104.1005 cm^3
• 极化性: 43.699085 Å^3
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 4
• 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