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

• ChemBase编号: 556449
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c([nH]c(n1)Cc1nc(cs1)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)Cc1scc(n1)C
• InChI: InChI=1S/C19H20N4O2S/c1-11-10-26-17(21-11)8-16-22-14-7-12(9-20-19(24)18(14)23-16)13-5-3-4-6-15(13)25-2/h3-6,10,12H,7-9H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: RSGHVFNPDWANPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.66473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0177329
• LogD (pH = 7.4): 2.0274942
• Log P: 2.0297112
• 摩尔折射率: 100.0275 cm^3
• 极化性: 37.731686 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: 1.99
• LOG S: -3.58
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4