2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 375427
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c12nc(c3n(cnn3)CCOC)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: COCCn1cnnc1c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C14H20N6O2/c1-14(2)6-9-10(13(21)15-7-14)18-11(17-9)12-19-16-8-20(12)4-5-22-3/h8H,4-7H2,1-3H3,(H,15,21)(H,17,18)
• InChIKey: RXQUEXQRBSNZEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.043849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20425078
• LogD (pH = 7.4): -0.60146433
• Log P: -0.19343899
• 摩尔折射率: 103.6059 cm^3
• 极化性: 30.217888 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.45
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 4