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

• ChemBase编号: 427361
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c12nc(c3nc(no3)CCOC)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: COCCc1noc(n1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C14H19N5O3/c1-14(2)6-8-10(12(20)15-7-14)18-11(16-8)13-17-9(19-22-13)4-5-21-3/h4-7H2,1-3H3,(H,15,20)(H,16,18)
• InChIKey: QIBORTLRQFAPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-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: 5.667759
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7684111
• LogD (pH = 7.4): 0.14856929
• Log P: 0.95389277
• 摩尔折射率: 100.888 cm^3
• 极化性: 29.453321 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.69
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 4