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

• ChemBase编号: 840631
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1c(C)cccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)Cc1ccccc1C
• InChI: InChI=1S/C15H17N3O/c1-10-5-2-3-6-11(10)9-13-17-12-7-4-8-16-15(19)14(12)18-13/h2-3,5-6H,4,7-9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: FSPYLOPBDHDFNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.641726
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0282156
• LogD (pH = 7.4): 2.0320654
• Log P: 2.0343192
• 摩尔折射率: 74.7618 cm^3
• 极化性: 27.896336 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.02
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2