12-phenyl-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: 213297
• 分子式: C24H18N2O
• 平均质量: 350.41252
• 单一同位素质量: 350.14191321
• SMILES: N12C(c3c(C(C2)c2ccccc2)c2c([nH]3)cccc2)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C2N1CC(c1ccccc1)c1c2[nH]c2c1cccc2
• InChI: InChI=1S/C24H18N2O/c27-24-17-11-5-4-10-16(17)23-22-21(18-12-6-7-13-20(18)25-22)19(14-26(23)24)15-8-2-1-3-9-15/h1-13,19,23,25H,14H2
• InChIKey: ZJWNQSNCOZVELZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-phenyl-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-phenyl-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: 164269207
• PubChem CID: 4966986

理论计算性质

• Acid pKa: 14.040933
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.364134
• LogD (pH = 7.4): 4.364134
• Log P: 4.3641343
• 摩尔折射率: 106.6074 cm^3
• 极化性: 41.684406 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 1
• 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