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

• ChemBase编号: 552474
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c12nc(c3nc(no3)C(C)(C)C)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1onc(n1)C(C)(C)C
• InChI: InChI=1S/C13H17N5O2/c1-13(2,3)12-17-11(20-18-12)9-15-7-5-4-6-14-10(19)8(7)16-9/h4-6H2,1-3H3,(H,14,19)(H,15,16)
• InChIKey: WEEVAMQCTINEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-tert-butyl-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-tert-butyl-1,2,4-oxadiazol-5-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3-tert-butyl-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: 5.678924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7712108
• LogD (pH = 7.4): 1.1489568
• Log P: 1.953174
• 摩尔折射率: 94.5679 cm^3
• 极化性: 26.885 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: 1.16
• LOG S: -2.2
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2