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

• ChemBase编号: 707205
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: c12nc([nH]c1CCCNC2=O)CCC1CCCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCC1CCCC1
• InChI: InChI=1S/C14H21N3O/c18-14-13-11(6-3-9-15-14)16-12(17-13)8-7-10-4-1-2-5-10/h10H,1-9H2,(H,15,18)(H,16,17)
• InChIKey: PLEKSVNIEWYJBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.953401
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9764675
• LogD (pH = 7.4): 1.9874424
• Log P: 1.9886618
• 摩尔折射率: 70.776 cm^3
• 极化性: 26.866562 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.27
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3