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

• ChemBase编号: 700124
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c12c([nH]c(n1)Cc1n(cnn1)CCOC)CC(CNC2=O)(C)C
• Canonical SMILES: COCCn1cnnc1Cc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H22N6O2/c1-15(2)7-10-13(14(22)16-8-15)19-11(18-10)6-12-20-17-9-21(12)4-5-23-3/h9H,4-8H2,1-3H3,(H,16,22)(H,18,19)
• InChIKey: REDNAZWBFWYORA-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]methyl}-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]methyl}-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]methyl}-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.0590925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26356843
• LogD (pH = 7.4): -0.26909086
• Log P: -0.2608047
• 摩尔折射率: 87.1787 cm^3
• 极化性: 31.961466 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.03
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5