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

• ChemBase编号: 476971
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2)10-14-15(17(22)19-11-18)21-16(20-14)12-4-6-13(7-5-12)24-9-8-23-3/h4-7H,8-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: PVPLISMFIROPJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.947894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1252038
• LogD (pH = 7.4): 2.115951
• Log P: 2.1265905
• 摩尔折射率: 102.036 cm^3
• 极化性: 35.61926 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.4
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5