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

• ChemBase编号: 860048
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1OCCOC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1COCCO1)(C)C
• InChI: InChI=1S/C13H19N3O3/c1-13(2)5-8-10(12(17)14-7-13)16-11(15-8)9-6-18-3-4-19-9/h9H,3-7H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: CAISEFXZZGWNCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.359668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24802472
• LogD (pH = 7.4): 0.20944493
• Log P: 0.24886602
• 摩尔折射率: 69.1416 cm^3
• 极化性: 26.547749 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 1