2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 597711
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c12nc([nH]c1CCCNC2=O)/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\c1nc2c([nH]1)CCCNC2=O)/CCC=C(C)C
• InChI: InChI=1S/C16H23N3O/c1-11(2)6-4-7-12(3)10-14-18-13-8-5-9-17-16(20)15(13)19-14/h6,10H,4-5,7-9H2,1-3H3,(H,17,20)(H,18,19)/b12-10+
• InChIKey: JHUYVNIREVZDKX-ZRDIBKRKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.088592
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.813323
• LogD (pH = 7.4): 2.8075213
• Log P: 2.8152616
• 摩尔折射率: 83.4045 cm^3
• 极化性: 30.944302 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.14
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4