2-[(3-methylphenyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 556139
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H17N3O/c1-10-4-2-5-11(8-10)9-13-17-12-6-3-7-16-15(19)14(12)18-13/h2,4-5,8H,3,6-7,9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: LHWOPTBTYAMOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methylphenyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[(3-methylphenyl)methyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3-methylbenzyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.643408
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0281858
• LogD (pH = 7.4): 2.0320733
• Log P: 2.0343192
• 摩尔折射率: 74.7618 cm^3
• 极化性: 27.896282 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: 2.34
• LOG S: -3.06
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2