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

• ChemBase编号: 856243
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12nc(c3noc(c3)C)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1noc(c1)C
• InChI: InChI=1S/C18H18N4O3/c1-10-6-15(22-25-10)17-20-14-8-12(9-19-18(23)16(14)21-17)11-4-3-5-13(7-11)24-2/h3-7,12H,8-9H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: CCURLUDSPHSNCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9054203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8775902
• LogD (pH = 7.4): 1.7775983
• Log P: 1.8793261
• 摩尔折射率: 102.9091 cm^3
• 极化性: 34.864376 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -4.3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 3