12-(4-ethoxy-3-methoxyphenyl)-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: 211767
• 分子式: C27H24N2O3
• 平均质量: 424.49106
• 单一同位素质量: 424.17869264
• SMILES: N12C(c3c(C(C2)c2cc(c(cc2)OCC)OC)c2c([nH]3)cccc2)c2c(C1=O)cccc2
• Canonical SMILES: CCOc1ccc(cc1OC)C1CN2C(=O)c3c(C2c2c1c1ccccc1[nH]2)cccc3
• InChI: InChI=1S/C27H24N2O3/c1-3-32-22-13-12-16(14-23(22)31-2)20-15-29-26(17-8-4-5-9-18(17)27(29)30)25-24(20)19-10-6-7-11-21(19)28-25/h4-14,20,26,28H,3,15H2,1-2H3
• InChIKey: GHHPOAMANWJCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(4-ethoxy-3-methoxyphenyl)-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)-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: 164267677
• PubChem CID: 4839081

理论计算性质

• Acid pKa: 14.0409155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4055996
• LogD (pH = 7.4): 4.4055996
• Log P: 4.4055996
• 摩尔折射率: 124.2824 cm^3
• 极化性: 48.503853 Å^3
• 极化表面积: 54.56 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