12-(4-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: 212166
• 分子式: C25H20N2O2
• 平均质量: 380.4385
• 单一同位素质量: 380.15247789
• SMILES: N12C(c3c(C(C2)c2ccc(cc2)OC)c2c([nH]3)cccc2)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)C1CN2C(=O)c3c(C2c2c1c1ccccc1[nH]2)cccc3
• InChI: InChI=1S/C25H20N2O2/c1-29-16-12-10-15(11-13-16)20-14-27-24(17-6-2-3-7-18(17)25(27)28)23-22(20)19-8-4-5-9-21(19)26-23/h2-13,20,24,26H,14H2,1H3
• InChIKey: HOTPJNHJORDMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(4-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-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: 164268076
• PubChem CID: 4964303

理论计算性质

• Acid pKa: 14.040933
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.206463
• LogD (pH = 7.4): 4.206463
• Log P: 4.206463
• 摩尔折射率: 113.0706 cm^3
• 极化性: 44.1644 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds