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

• ChemBase编号: 505254
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c12c([nH]c(n1)CCc1occc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCc1ccco1)(C)C
• InChI: InChI=1S/C15H19N3O2/c1-15(2)8-11-13(14(19)16-9-15)18-12(17-11)6-5-10-4-3-7-20-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: FUHKTDAIIHBPKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.902319
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6017572
• LogD (pH = 7.4): 1.6114427
• Log P: 1.6127794
• 摩尔折射率: 75.7362 cm^3
• 极化性: 28.471094 Å^3
• 极化表面积: 70.92 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: 2.2
• LOG S: -3.07
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3