2-[2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 633456
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: OC(c1nc2c([nH]1)CC(CNC2=O)(C)C)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-10-6-11(4-5-12(10)19)25-8-14(23)16-21-13-7-18(2,3)9-20-17(24)15(13)22-16/h4-6,14,23H,7-9H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: QQBSCDGPLFYTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[2-(4-chloro-3-methylphenoxy)-1-hydroxyethyl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.365824
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5849173
• LogD (pH = 7.4): 2.5468578
• Log P: 2.5857556
• 摩尔折射率: 95.7141 cm^3
• 极化性: 36.707947 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.78
• LOG S: -4.22
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4