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

• ChemBase编号: 449470
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c12nc(c3noc(c3)C3CC3)[nH]c1CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1noc(c1)C1CC1
• InChI: InChI=1S/C19H17FN4O2/c20-13-5-3-10(4-6-13)12-7-14-17(19(25)21-9-12)23-18(22-14)15-8-16(26-24-15)11-1-2-11/h3-6,8,11-12H,1-2,7,9H2,(H,21,25)(H,22,23)
• InChIKey: XQSKSCBZGWRIPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9019303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6017218
• LogD (pH = 7.4): 2.501037
• Log P: 2.6034687
• 摩尔折射率: 103.8557 cm^3
• 极化性: 34.98755 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.04
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 3