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

• ChemBase编号: 329198
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c12nc([nH]c1CCCNC2=O)CSCc1c(C)cccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CSCc1ccccc1C
• InChI: InChI=1S/C16H19N3OS/c1-11-5-2-3-6-12(11)9-21-10-14-18-13-7-4-8-17-16(20)15(13)19-14/h2-3,5-6H,4,7-10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: PTIBBCZHGTTWEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.904975
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4330454
• LogD (pH = 7.4): 2.4225276
• Log P: 2.4342492
• 摩尔折射率: 87.1819 cm^3
• 极化性: 32.880135 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.7
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4