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

• ChemBase编号: 843867
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c12nc(c3nc(on3)CC(C)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: CC(Cc1onc(n1)c1[nH]c2c(n1)C(=O)NCC(C2)(C)C)C
• InChI: InChI=1S/C15H21N5O2/c1-8(2)5-10-18-13(20-22-10)12-17-9-6-15(3,4)7-16-14(21)11(9)19-12/h8H,5-7H2,1-4H3,(H,16,21)(H,17,19)
• InChIKey: GKAXUIVIVVUMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(5-isobutyl-1,2,4-oxadiazol-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: 6.065299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2816432
• LogD (pH = 7.4): 1.6224927
• Log P: 2.369822
• 摩尔折射率: 103.6375 cm^3
• 极化性: 30.538828 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: 2.33
• LOG S: -3.4
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 3