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

• ChemBase编号: 617199
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(S(=O)(=O)C)CCO1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1OCCN(C1)S(=O)(=O)C)(C)C
• InChI: InChI=1S/C14H22N4O4S/c1-14(2)6-9-11(13(19)15-8-14)17-12(16-9)10-7-18(4-5-22-10)23(3,20)21/h10H,4-8H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: MGRXVGGRZWZCPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.382918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.96441144
• LogD (pH = 7.4): -1.0010582
• Log P: -0.9635808
• 摩尔折射率: 83.9894 cm^3
• 极化性: 33.082005 Å^3
• 极化表面积: 104.39 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: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.86
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 1