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

• ChemBase编号: 789886
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: c12nc(c3oc4c(c3C)cccc4)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1oc2c(c1C)cccc2
• InChI: InChI=1S/C16H15N3O2/c1-9-10-5-2-3-7-12(10)21-14(9)15-18-11-6-4-8-17-16(20)13(11)19-15/h2-3,5,7H,4,6,8H2,1H3,(H,17,20)(H,18,19)
• InChIKey: NGLNUELCTKZMQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.473892
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1767256
• LogD (pH = 7.4): 1.9578738
• Log P: 2.1808095
• 摩尔折射率: 89.4194 cm^3
• 极化性: 31.198954 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.67
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 1