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

• ChemBase编号: 495066
• 分子式: C14H16FN3O2S
• 平均质量: 309.3591432
• 单一同位素质量: 309.09472599
• SMILES: S(=O)(=O)(N1Cc2n(cnc2)CCC1)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)S(=O)(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C14H16FN3O2S/c1-11-7-12(15)3-4-14(11)21(19,20)18-6-2-5-17-10-16-8-13(17)9-18/h3-4,7-8,10H,2,5-6,9H2,1H3
• InChIKey: UTDVJZNZBFNICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-fluoro-2-methylbenzenesulfonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-(4-fluoro-2-methylbenzenesulfonyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-[(4-fluoro-2-methylphenyl)sulfonyl]-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): 0.8475022
• LogD (pH = 7.4): 1.2889738
• Log P: 1.3208672
• 摩尔折射率: 78.5049 cm^3
• 极化性: 30.14145 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.0
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 1