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

• ChemBase编号: 741710
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c12nc([nH]c1CCCNC2=O)c1ccc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C16H20N4O/c1-20(2)10-11-5-7-12(8-6-11)15-18-13-4-3-9-17-16(21)14(13)19-15/h5-8H,3-4,9-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: HDBXNAFEWGYLFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9244
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5185871
• LogD (pH = 7.4): 0.17744498
• Log P: 1.1324683
• 摩尔折射率: 94.2023 cm^3
• 极化性: 32.091938 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.29
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3