12-(4-ethylphenyl)-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: 211151
• 分子式: C26H22N2O
• 平均质量: 378.46568
• 单一同位素质量: 378.17321333
• SMILES: N12C(c3c(C(C2)c2ccc(cc2)CC)c2c([nH]3)cccc2)c2c(C1=O)cccc2
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)c3c(C2c2c1c1ccccc1[nH]2)cccc3
• InChI: InChI=1S/C26H22N2O/c1-2-16-11-13-17(14-12-16)21-15-28-25(18-7-3-4-8-19(18)26(28)29)24-23(21)20-9-5-6-10-22(20)27-24/h3-14,21,25,27H,2,15H2,1H3
• InChIKey: UVRRDAWGCJGFKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(4-ethylphenyl)-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-ethylphenyl)-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: 164267061
• PubChem CID: 4837692

理论计算性质

• Acid pKa: 14.040933
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.322124
• LogD (pH = 7.4): 5.322124
• Log P: 5.322124
• 摩尔折射率: 116.2496 cm^3
• 极化性: 45.29621 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

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