2-methyl-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

• ChemBase编号: 167841
• 分子式: C14H12N2O
• 平均质量: 224.25788
• 单一同位素质量: 224.09496301
• SMILES: c1(=O)[nH]c2c(n(c3c1cccc3)C)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2n(c2c1cccc2)C
• InChI: InChI=1S/C14H12N2O/c1-16-12-8-4-2-6-10(12)14(17)15-11-7-3-5-9-13(11)16/h2-9H,1H3,(H,15,17)
• InChIKey: BUZIDFSLFHEORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• IUPAC传统名: 2-methyl-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• 别名: N-des-[2-(Dimethylamino)ethyl]dibenzepin; 5,10-Dihydro-5-methyl-11H-dibenzo[b,e][1,4]diazepin-11-one

登记号

• CAS号: 5026-42-6
• PubChem SID: 162261974
• PubChem CID: 12259534

理论计算性质

• Acid pKa: 11.753683
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7554865
• LogD (pH = 7.4): 2.7554684
• Log P: 2.7554867
• 摩尔折射率: 68.9164 cm^3
• 极化性: 25.188606 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Light Tan Solid
• 熔点: 211-214°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D453370

Dibenzepin (D416920) derivative. Pharmaceutically active compound.