8-fluoro-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one

• ChemBase编号: 245888
• 分子式: C10H11FN2O
• 平均质量: 194.2055432
• 单一同位素质量: 194.0855412
• SMILES: C1(=O)c2c(NCC(N1)C)cc(cc2)F
• Canonical SMILES: CC1CNc2c(C(=O)N1)ccc(c2)F
• InChI: InChI=1S/C10H11FN2O/c1-6-5-12-9-4-7(11)2-3-8(9)10(14)13-6/h2-4,6,12H,5H2,1H3,(H,13,14)
• InChIKey: LTKLSCXWRDJWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
• IUPAC传统名: 8-fluoro-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
• 别名: 8-fluoro-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one

登记号

• MDL号: MFCD23144170
• PubChem SID: 164301798
• PubChem CID: 71757821

理论计算性质

• Acid pKa: 15.200146
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.557996
• LogD (pH = 7.4): 1.558091
• Log P: 1.5580924
• 摩尔折射率: 52.8931 cm^3
• 极化性: 18.807468 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169 - 171°C
• 疏水性(logP): 1.476

产品相关信息

• 纯度: 95%