7,7-dimethyl-2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 852768
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: c12nc(c3nc(no3)CSC)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: CSCc1noc(n1)c1[nH]c2c(n1)C(=O)NCC(C2)(C)C
• InChI: InChI=1S/C13H17N5O2S/c1-13(2)4-7-9(11(19)14-6-13)17-10(15-7)12-16-8(5-21-3)18-20-12/h4-6H2,1-3H3,(H,14,19)(H,15,17)
• InChIKey: FHBAMTMIJZVVEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 5.652916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3541764
• LogD (pH = 7.4): 0.7376505
• Log P: 1.5444071
• 摩尔折射率: 102.2154 cm^3
• 极化性: 30.026264 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.56
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 3