12-(4-ethoxy-3-methoxyphenyl)-6,7-dimethoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

• ChemBase编号: 211369
• 分子式: C29H28N2O5
• 平均质量: 484.54302
• 单一同位素质量: 484.19982201
• SMILES: N12C(=O)c3c(C1c1c(C(C2)c2cc(c(cc2)OCC)OC)c2c([nH]1)cccc2)ccc(c3OC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1CN2C(=O)c3c(C2c2c1c1ccccc1[nH]2)ccc(c3OC)OC
• InChI: InChI=1S/C29H28N2O5/c1-5-36-21-12-10-16(14-23(21)34-3)19-15-31-27(26-24(19)17-8-6-7-9-20(17)30-26)18-11-13-22(33-2)28(35-4)25(18)29(31)32/h6-14,19,27,30H,5,15H2,1-4H3
• InChIKey: APDXECHAEWISLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(4-ethoxy-3-methoxyphenyl)-6,7-dimethoxy-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
• IUPAC传统名: 12-(4-ethoxy-3-methoxyphenyl)-6,7-dimethoxy-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

登记号

• PubChem SID: 164267279
• PubChem CID: 4838192

理论计算性质

• Acid pKa: 14.026112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.090257
• LogD (pH = 7.4): 4.090257
• Log P: 4.090257
• 摩尔折射率: 137.2088 cm^3
• 极化性: 53.51908 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6
• 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