9-(4-ethylphenyl)-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: 216942
• 分子式: C28H22N2O3
• 平均质量: 434.48588
• 单一同位素质量: 434.16304257
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(cn4)c1ccc(cc1)CC)ccc(c3OC)OC
• Canonical SMILES: CCc1ccc(cc1)c1cnc2c3c1c1ccccc1n3c(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C28H22N2O3/c1-4-16-9-11-17(12-10-16)20-15-29-25-19-13-14-22(32-2)27(33-3)24(19)28(31)30-21-8-6-5-7-18(21)23(20)26(25)30/h5-15H,4H2,1-3H3
• InChIKey: LYSHJHBOPRRSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-ethylphenyl)-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: 9-(4-ethylphenyl)-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: 164272852
• PubChem CID: 16407101

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3962564
• LogD (pH = 7.4): 5.3968916
• Log P: 5.3968997
• 摩尔折射率: 127.6671 cm^3
• 极化性: 54.07355 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds