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

• ChemBase编号: 663781
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H19N5O2/c1-10-20-16(23-25-10)12-6-4-11(5-7-12)15-21-13-8-18(2,3)9-19-17(24)14(13)22-15/h4-7H,8-9H2,1-3H3,(H,19,24)(H,21,22)
• InChIKey: GJTLREDMWPZTPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7973995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6485126
• LogD (pH = 7.4): 2.6350155
• Log P: 2.6496365
• 摩尔折射率: 114.9972 cm^3
• 极化性: 35.881245 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.9
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2