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

• ChemBase编号: 671837
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H19N3OS/c1-16(2)8-12-13(15(20)17-9-16)19-14(18-12)10-4-6-11(21-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: MCDLYOWVYQTOGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.891933
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9581947
• LogD (pH = 7.4): 2.9473815
• Log P: 2.9594543
• 摩尔折射率: 97.2882 cm^3
• 极化性: 33.610764 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.88
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2