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

• ChemBase编号: 593719
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c12c([nH]c(n1)CC(=O)N1CCC(CC1)C)CC(CNC2=O)(C)C
• Canonical SMILES: CC1CCN(CC1)C(=O)Cc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H26N4O2/c1-11-4-6-21(7-5-11)14(22)8-13-19-12-9-17(2,3)10-18-16(23)15(12)20-13/h11H,4-10H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: VLCHPJYJQADPGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.929968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.098278
• LogD (pH = 7.4): 1.0884764
• Log P: 1.0995549
• 摩尔折射率: 88.5187 cm^3
• 极化性: 33.69513 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.9
• LOG S: -4.0
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2