1-(4-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}phenyl)pyrrolidin-2-one

• ChemBase编号: 630646
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C19H22N4O2/c1-19(2)10-14-16(18(25)20-11-19)22-17(21-14)12-5-7-13(8-6-12)23-9-3-4-15(23)24/h5-8H,3-4,9-11H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: GNYWUSWUDICNGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.900741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6587383
• LogD (pH = 7.4): 1.6481813
• Log P: 1.6600167
• 摩尔折射率: 105.4035 cm^3
• 极化性: 36.559723 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: 2.96
• LOG S: -4.05
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2