2-[(tert-butylsulfanyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 436075
• 分子式: C12H19N3OS
• 平均质量: 253.36376
• 单一同位素质量: 253.12488324
• SMILES: c12nc([nH]c1CCCNC2=O)CSC(C)(C)C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CSC(C)(C)C
• InChI: InChI=1S/C12H19N3OS/c1-12(2,3)17-7-9-14-8-5-4-6-13-11(16)10(8)15-9/h4-7H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: ULUZEVRGUJJDFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.51
• 极化表面积: 57.78 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.904773
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.041555
• LogD (pH = 7.4): 1.0310314
• Log P: 1.0427585
• 摩尔折射率: 71.4321 cm^3
• 极化性: 27.057518 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3