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

• ChemBase编号: 561124
• 分子式: C11H13N5O2
• 平均质量: 247.25322
• 单一同位素质量: 247.10692468
• SMILES: c12nc(c3nnc(o3)CC)[nH]c1CCCNC2=O
• Canonical SMILES: CCc1nnc(o1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C11H13N5O2/c1-2-7-15-16-11(18-7)9-13-6-4-3-5-12-10(17)8(6)14-9/h2-5H2,1H3,(H,12,17)(H,13,14)
• InChIKey: KBSXBOUTHBAGQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.8457437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36748207
• LogD (pH = 7.4): -1.0637343
• Log P: -0.22915125
• 摩尔折射率: 85.6182 cm^3
• 极化性: 23.238255 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -1.82
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2