8-(2,4-difluoro-3-methoxybenzoyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase编号: 383667
• 分子式: C15H15F2N3O2
• 平均质量: 307.2953064
• 单一同位素质量: 307.11323318
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C15H15F2N3O2/c1-22-14-12(16)4-3-11(13(14)17)15(21)19-5-2-6-20-9-18-7-10(20)8-19/h3-4,7,9H,2,5-6,8H2,1H3
• InChIKey: HBVJEIASTDFJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,4-difluoro-3-methoxybenzoyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-(2,4-difluoro-3-methoxybenzoyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-(2,4-difluoro-3-methoxybenzoyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.56198853
• LogD (pH = 7.4): 1.0046182
• Log P: 1.0370859
• 摩尔折射率: 77.0638 cm^3
• 极化性: 28.210314 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.04
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2