7,7-dimethyl-2-(5-methylfuran-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 757451
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C14H17N3O2/c1-8-4-5-10(19-8)12-16-9-6-14(2,3)7-15-13(18)11(9)17-12/h4-5H,6-7H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: YBJCDWITRGHVDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 7.52242
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5873785
• LogD (pH = 7.4): 1.385321
• Log P: 1.5910453
• 摩尔折射率: 82.0699 cm^3
• 极化性: 27.379137 Å^3
• 极化表面积: 70.92 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.99
• 极化表面积: 70.92 Å^2