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

• ChemBase编号: 539111
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c12c([nH]c(n1)CC1(O)CCCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CC1(O)CCCC1)(C)C
• InChI: InChI=1S/C15H23N3O2/c1-14(2)7-10-12(13(19)16-9-14)18-11(17-10)8-15(20)5-3-4-6-15/h20H,3-9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: ZTPNHYDIMFOZJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.659642
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1213163
• LogD (pH = 7.4): 1.1255963
• Log P: 1.127767
• 摩尔折射率: 76.5728 cm^3
• 极化性: 29.343376 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.27
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2