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

• ChemBase编号: 612940
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: c12nc([nH]c1CCCNC2=O)CSc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)SCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H17N3OS/c1-10-4-6-11(7-5-10)20-9-13-17-12-3-2-8-16-15(19)14(12)18-13/h4-7H,2-3,8-9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: HANWRTVQRAIAJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.896872
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1902497
• LogD (pH = 7.4): 2.1794994
• Log P: 2.1914375
• 摩尔折射率: 82.4453 cm^3
• 极化性: 31.02008 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.34
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3