2-[(ethylsulfanyl)methyl]-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 843985
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c12c([nH]c(n1)CSCC)CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: CCSCc1nc2c([nH]1)CC(CNC2=O)c1cccc(c1)OC
• InChI: InChI=1S/C17H21N3O2S/c1-3-23-10-15-19-14-8-12(9-18-17(21)16(14)20-15)11-5-4-6-13(7-11)22-2/h4-7,12H,3,8-10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: KEMCZWOBAOESSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(ethylsulfanyl)methyl]-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[(ethylsulfanyl)methyl]-7-(3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[(ethylthio)methyl]-7-(3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.528191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8891139
• LogD (pH = 7.4): 1.8913788
• Log P: 1.8942682
• 摩尔折射率: 93.3065 cm^3
• 极化性: 35.4034 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.74
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5