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

• ChemBase编号: 569483
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12nc([nH]c1CCCNC2=O)c1ccc(OC(CC)C)cc1
• Canonical SMILES: CCC(Oc1ccc(cc1)c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C17H21N3O2/c1-3-11(2)22-13-8-6-12(7-9-13)16-19-14-5-4-10-18-17(21)15(14)20-16/h6-9,11H,3-5,10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: OHJWXRXLNJRLHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.959583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.725101
• LogD (pH = 7.4): 2.7161357
• Log P: 2.7264977
• 摩尔折射率: 95.8142 cm^3
• 极化性: 33.081203 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: 3.25
• LOG S: -4.87
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4