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

• ChemBase编号: 720743
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c12nc([nH]c1CCCNC2=O)CCCC1OCCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCCC1CCCO1
• InChI: InChI=1S/C14H21N3O2/c18-14-13-11(6-2-8-15-14)16-12(17-13)7-1-4-10-5-3-9-19-10/h10H,1-9H2,(H,15,18)(H,16,17)
• InChIKey: SCGALZIAHHIPKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.954856
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93600905
• LogD (pH = 7.4): 0.9470273
• Log P: 0.9482436
• 摩尔折射率: 72.7187 cm^3
• 极化性: 27.580153 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: 0.92
• LOG S: -1.91
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4