7,7-dimethyl-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 593385
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c12nc(c3nc(no3)Cc3sccc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1onc(n1)Cc1cccs1)(C)C
• InChI: InChI=1S/C16H17N5O2S/c1-16(2)7-10-12(14(22)17-8-16)20-13(18-10)15-19-11(21-23-15)6-9-4-3-5-24-9/h3-5H,6-8H2,1-2H3,(H,17,22)(H,18,20)
• InChIKey: GDQSXVVBAASZJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[3-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-[3-(2-thienylmethyl)-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: 5.6661744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5239122
• LogD (pH = 7.4): 1.9044185
• Log P: 2.709897
• 摩尔折射率: 111.347 cm^3
• 极化性: 33.300213 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: 2.54
• LOG S: -3.88
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 3