7-(2-methoxyphenyl)-2-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 713446
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c12c([nH]c(n1)CSc1n(ccn1)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CSc1nccn1C
• InChI: InChI=1S/C19H21N5O2S/c1-24-8-7-20-19(24)27-11-16-22-14-9-12(10-21-18(25)17(14)23-16)13-5-3-4-6-15(13)26-2/h3-8,12H,9-11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: MAUIFSQHEIACES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyphenyl)-2-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(2-methoxyphenyl)-2-{[(1-methylimidazol-2-yl)sulfanyl]methyl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(2-methoxyphenyl)-2-{[(1-methyl-1H-imidazol-2-yl)thio]methyl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.516979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6412344
• LogD (pH = 7.4): 1.8030562
• Log P: 1.8085777
• 摩尔折射率: 105.7587 cm^3
• 极化性: 39.90839 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.2
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5