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

• ChemBase编号: 475016
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c12nc(c3nc(no3)c3cc(ccc3)C)[nH]c1CCCNC2=O
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H15N5O2/c1-9-4-2-5-10(8-9)13-20-16(23-21-13)14-18-11-6-3-7-17-15(22)12(11)19-14/h2,4-5,8H,3,6-7H2,1H3,(H,17,22)(H,18,19)
• InChIKey: AQZMOGWAAJMSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-methylphenyl)-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-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[3-(3-methylphenyl)-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: 5.6654725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3345668
• LogD (pH = 7.4): 1.7152278
• Log P: 2.5207748
• 摩尔折射率: 116.6934 cm^3
• 极化性: 31.574965 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: 2.16
• LOG S: -3.3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 2