5-(4-fluorophenyl)-7-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

• ChemBase编号: 113683
• 分子式: C16H15FN2O
• 平均质量: 270.3015032
• 单一同位素质量: 270.11684133
• SMILES: c12C(NCC(=O)Nc1ccc(c2)C)c1ccc(cc1)F
• Canonical SMILES: O=C1CNC(c2c(N1)ccc(c2)C)c1ccc(cc1)F
• InChI: InChI=1S/C16H15FN2O/c1-10-2-7-14-13(8-10)16(18-9-15(20)19-14)11-3-5-12(17)6-4-11/h2-8,16,18H,9H2,1H3,(H,19,20)
• InChIKey: ZOMZHLAUDUPOOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-7-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
• IUPAC传统名: 5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
• 别名: 5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2{H}-1,4-benzodiazepin-2-one

登记号

• MDL号: MFCD04444686
• PubChem SID: 162098042
• PubChem CID: 4135300

理论计算性质

• Acid pKa: 13.287355
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1734757
• LogD (pH = 7.4): 2.8871903
• Log P: 2.9109976
• 摩尔折射率: 77.1503 cm^3
• 极化性: 28.845758 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.895

产品相关信息

• 纯度: 95+%