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

• ChemBase编号: 685513
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Cc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H19N3O/c1-2-11-5-7-12(8-6-11)10-14-18-13-4-3-9-17-16(20)15(13)19-14/h5-8H,2-4,9-10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: XMDYTWAUDQJSDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.648278
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4727144
• LogD (pH = 7.4): 2.4766655
• Log P: 2.478888
• 摩尔折射率: 79.3628 cm^3
• 极化性: 29.736486 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: 2.87
• LOG S: -3.61
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3