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

• ChemBase编号: 614658
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c12nc(c3sc(nc3)c3c(OC)cccc3)[nH]c1CCCNC2=O
• Canonical SMILES: COc1ccccc1c1ncc(s1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C17H16N4O2S/c1-23-12-7-3-2-5-10(12)17-19-9-13(24-17)15-20-11-6-4-8-18-16(22)14(11)21-15/h2-3,5,7,9H,4,6,8H2,1H3,(H,18,22)(H,20,21)
• InChIKey: KYSDNMILCOMIKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7941833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1087518
• LogD (pH = 7.4): 1.9846123
• Log P: 2.1108613
• 摩尔折射率: 112.2169 cm^3
• 极化性: 35.647884 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: 2.65
• LOG S: -3.94
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3