2-benzyl-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 439894
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c12c([nH]c(n1)Cc1ccccc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)Cc1ccccc1)(C)C
• InChI: InChI=1S/C16H19N3O/c1-16(2)9-12-14(15(20)17-10-16)19-13(18-12)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: YVHAHLDEKGLEDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.63216
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2577994
• LogD (pH = 7.4): 2.2615697
• Log P: 2.2638714
• 摩尔折射率: 78.5903 cm^3
• 极化性: 29.81495 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: 2.65
• LOG S: -3.42
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2