12-(4-chlorophenyl)-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: 211650
• 分子式: C24H17ClN2O
• 平均质量: 384.85758
• 单一同位素质量: 384.10294085
• SMILES: N12C(c3c(C(C2)c2ccc(cc2)Cl)c2c([nH]3)cccc2)c2c(C1=O)cccc2
• Canonical SMILES: Clc1ccc(cc1)C1CN2C(=O)c3c(C2c2c1c1ccccc1[nH]2)cccc3
• InChI: InChI=1S/C24H17ClN2O/c25-15-11-9-14(10-12-15)19-13-27-23(16-5-1-2-6-17(16)24(27)28)22-21(19)18-7-3-4-8-20(18)26-22/h1-12,19,23,26H,13H2
• InChIKey: AHKONTXRRUJKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(4-chlorophenyl)-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-chlorophenyl)-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: 164267560
• PubChem CID: 4838819

理论计算性质

• Acid pKa: 14.040933
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.9681787
• LogD (pH = 7.4): 4.9681787
• Log P: 4.9681787
• 摩尔折射率: 111.4122 cm^3
• 极化性: 43.48827 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

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