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

• ChemBase编号: 505097
• 分子式: C13H21N3O3S
• 平均质量: 299.38914
• 单一同位素质量: 299.13036255
• SMILES: c12c([nH]c(n1)CS(=O)(=O)C(C)C)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CS(=O)(=O)C(C)C)(C)C
• InChI: InChI=1S/C13H21N3O3S/c1-8(2)20(18,19)6-10-15-9-5-13(3,4)7-14-12(17)11(9)16-10/h8H,5-7H2,1-4H3,(H,14,17)(H,15,16)
• InChIKey: VXRQVUWSKGZUBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[(propane-2-sulfonyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-[(propane-2-sulfonyl)methyl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[(isopropylsulfonyl)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: 7.7095885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3611846
• LogD (pH = 7.4): 0.21628985
• Log P: 0.36421806
• 摩尔折射率: 76.5947 cm^3
• 极化性: 30.067385 Å^3
• 极化表面积: 91.92 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: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.5
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 3