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

• ChemBase编号: 738693
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(CN(C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C18H24N4O/c1-18(2)9-14-15(17(23)19-11-18)21-16(20-14)13-8-6-5-7-12(13)10-22(3)4/h5-8H,9-11H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: JZFSOZHMLFXTBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.163228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0431623
• LogD (pH = 7.4): 0.404593
• Log P: 1.6765608
• 摩尔折射率: 103.072 cm^3
• 极化性: 35.780865 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: 2.44
• LOG S: -3.56
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3