12-(2-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: 213624
• 分子式: C27H24N2O3
• 平均质量: 424.49106
• 单一同位素质量: 424.17869264
• SMILES: N12C(c3c(C(C2)c2c(c(OC)ccc2)OCC)c2c([nH]3)cccc2)c2c(C1=O)cccc2
• Canonical SMILES: CCOc1c(OC)cccc1C1CN2C(=O)c3c(C2c2c1c1ccccc1[nH]2)cccc3
• InChI: InChI=1S/C27H24N2O3/c1-3-32-26-17(12-8-14-22(26)31-2)20-15-29-25(16-9-4-5-10-18(16)27(29)30)24-23(20)19-11-6-7-13-21(19)28-24/h4-14,20,25,28H,3,15H2,1-2H3
• InChIKey: RGWGCRLKPYTZHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(2-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-(2-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: 164269534
• PubChem CID: 4868634

理论计算性质

• Acid pKa: 14.039824
• 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: 48.504047 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