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

• ChemBase编号: 779935
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c12nc(c3nc(sc3)C)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1csc(n1)C
• InChI: InChI=1S/C18H18N4O2S/c1-10-20-14(9-25-10)17-21-13-7-11(8-19-18(23)16(13)22-17)12-5-3-4-6-15(12)24-2/h3-6,9,11H,7-8H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: RRETWXNMEAUNLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.184759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0958374
• LogD (pH = 7.4): 2.0397117
• Log P: 2.097077
• 摩尔折射率: 105.9665 cm^3
• 极化性: 36.644638 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -5.08
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3