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

• ChemBase编号: 585897
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c12c([nH]c(n1)Cc1oc(cc1)C)CC(CNC2=O)(C)C
• Canonical SMILES: Cc1ccc(o1)Cc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H19N3O2/c1-9-4-5-10(20-9)6-12-17-11-7-15(2,3)8-16-14(19)13(11)18-12/h4-5H,6-8H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: CLJSMEHVWUDDST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.239815
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5204532
• LogD (pH = 7.4): 1.5181738
• Log P: 1.5236795
• 摩尔折射率: 76.1309 cm^3
• 极化性: 28.46957 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.37
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 2