12-(2-chloro-6-fluorophenyl)-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: 212154
• 分子式: C24H16ClFN2O
• 平均质量: 402.8480432
• 单一同位素质量: 402.09351904
• SMILES: N12C(c3c(C(C2)c2c(F)cccc2Cl)c2c([nH]3)cccc2)c2c(C1=O)cccc2
• Canonical SMILES: Fc1cccc(c1C1CN2C(=O)c3c(C2c2c1c1ccccc1[nH]2)cccc3)Cl
• InChI: InChI=1S/C24H16ClFN2O/c25-17-9-5-10-18(26)21(17)16-12-28-23(13-6-1-2-7-14(13)24(28)29)22-20(16)15-8-3-4-11-19(15)27-22/h1-11,16,23,27H,12H2
• InChIKey: QEWBYTGHNMAEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(2-chloro-6-fluorophenyl)-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-chloro-6-fluorophenyl)-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: 164268064
• PubChem CID: 4964287

理论计算性质

• Acid pKa: 14.039136
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.110881
• LogD (pH = 7.4): 5.110881
• Log P: 5.110881
• 摩尔折射率: 111.6286 cm^3
• 极化性: 43.119087 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds