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

• ChemBase编号: 673605
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c12nc([nH]c1CCCNC2=O)CCSCc1c(C)cccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCSCc1ccccc1C
• InChI: InChI=1S/C17H21N3OS/c1-12-5-2-3-6-13(12)11-22-10-8-15-19-14-7-4-9-18-17(21)16(14)20-15/h2-3,5-6H,4,7-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: GMJYYKABOBCLRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.869824
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.868721
• LogD (pH = 7.4): 2.8774004
• Log P: 2.8788178
• 摩尔折射率: 91.7829 cm^3
• 极化性: 34.643024 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.89
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5