8-(4-fluoro-2-methylbenzoyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase编号: 359838
• 分子式: C15H16FN3O
• 平均质量: 273.3054432
• 单一同位素质量: 273.12774037
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C15H16FN3O/c1-11-7-12(16)3-4-14(11)15(20)18-5-2-6-19-10-17-8-13(19)9-18/h3-4,7-8,10H,2,5-6,9H2,1H3
• InChIKey: BZCVYOSODQMONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-fluoro-2-methylbenzoyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-(4-fluoro-2-methylbenzoyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-(4-fluoro-2-methylbenzoyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0903791
• LogD (pH = 7.4): 1.5330089
• Log P: 1.5654767
• 摩尔折射率: 75.4254 cm^3
• 极化性: 27.652819 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.76
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1