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

• ChemBase编号: 743177
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c12c([nH]c(n1)Cc1nc(no1)C(C)C)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)Cc1onc(n1)C(C)C)(C)C
• InChI: InChI=1S/C15H21N5O2/c1-8(2)13-19-11(22-20-13)5-10-17-9-6-15(3,4)7-16-14(21)12(9)18-10/h8H,5-7H2,1-4H3,(H,16,21)(H,17,18)
• InChIKey: MFBYTUQELPJHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[(3-isopropyl-1,2,4-oxadiazol-5-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: 8.817153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1392922
• LogD (pH = 7.4): 2.1270978
• Log P: 2.1410913
• 摩尔折射率: 82.5094 cm^3
• 极化性: 30.439636 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.43
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 3