2-(4-ethyl-1,3-thiazol-2-yl)-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 596127
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)c1nc2c([nH]1)CC(CNC2=O)c1ccccc1OC
• InChI: InChI=1S/C19H20N4O2S/c1-3-12-10-26-19(21-12)17-22-14-8-11(9-20-18(24)16(14)23-17)13-6-4-5-7-15(13)25-2/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: FZEQTUPGKPNPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-1,3-thiazol-2-yl)-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(4-ethyl-1,3-thiazol-2-yl)-7-(2-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(4-ethyl-1,3-thiazol-2-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.573971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.79427
• LogD (pH = 7.4): 2.6091764
• Log P: 2.7976127
• 摩尔折射率: 121.0816 cm^3
• 极化性: 37.829212 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -5.6
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4