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

• ChemBase编号: 711279
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c12nc(c3nc(on3)C)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1noc(n1)C
• InChI: InChI=1S/C17H17N5O3/c1-9-19-16(22-25-9)15-20-13-7-11(8-18-17(23)14(13)21-15)10-4-3-5-12(6-10)24-2/h3-6,11H,7-8H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: MIWDWCBAVBEKEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.6704173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4952896
• LogD (pH = 7.4): 0.9603397
• Log P: 1.5195923
• 摩尔折射率: 112.0211 cm^3
• 极化性: 33.37878 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.78
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 3