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

• ChemBase编号: 360719
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c12c([nH]c(n1)CCC1COCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCC1COCC1)(C)C
• InChI: InChI=1S/C15H23N3O2/c1-15(2)7-11-13(14(19)16-9-15)18-12(17-11)4-3-10-5-6-20-8-10/h10H,3-9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: OXDHKPMJWHXDAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.940915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1050516
• LogD (pH = 7.4): 1.1158444
• Log P: 1.1170927
• 摩尔折射率: 77.1172 cm^3
• 极化性: 29.415146 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.44
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3