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: 436318
• 分子式: C11H13N5O2S
• 平均质量: 279.31822
• 单一同位素质量: 279.07899568
• SMILES: c12nc(c3nc(no3)CSC)[nH]c1CCCNC2=O
• Canonical SMILES: CSCc1noc(n1)c1[nH]c2c(n1)C(=O)NCCC2
• InChI: InChI=1S/C11H13N5O2S/c1-19-5-7-14-11(18-16-7)9-13-6-3-2-4-12-10(17)8(6)15-9/h2-5H2,1H3,(H,12,17)(H,13,15)
• InChIKey: BNKQPYDCTMDIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 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: 5.6647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54289955
• LogD (pH = 7.4): -0.07626909
• Log P: 0.7293532
• 摩尔折射率: 93.3457 cm^3
• 极化性: 26.376575 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: 0.27
• LOG S: -2.06
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 3