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

• ChemBase编号: 352502
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c12nc([nH]c1CCCNC2=O)c1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H15N5O2/c1-9-18-15(21-23-9)11-6-4-10(5-7-11)14-19-12-3-2-8-17-16(22)13(12)20-14/h4-7H,2-3,8H2,1H3,(H,17,22)(H,19,20)
• InChIKey: PMACJIAXLCHLGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.809207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8334532
• LogD (pH = 7.4): 1.8203448
• Log P: 1.8345827
• 摩尔折射率: 106.1275 cm^3
• 极化性: 32.204678 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: 1.59
• LOG S: -3.71
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2