2-[2-(butan-2-yloxy)phenyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 576223
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12nc([nH]c1CCCNC2=O)c1c(OC(CC)C)cccc1
• Canonical SMILES: CCC(Oc1ccccc1c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C17H21N3O2/c1-3-11(2)22-14-9-5-4-7-12(14)16-19-13-8-6-10-18-17(21)15(13)20-16/h4-5,7,9,11H,3,6,8,10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: VFUXKNHPXLFUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yloxy)phenyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[2-(sec-butoxy)phenyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(2-sec-butoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.552655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7256067
• LogD (pH = 7.4): 2.7006884
• Log P: 2.7264977
• 摩尔折射率: 95.8142 cm^3
• 极化性: 33.088116 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -3.98
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4