1-[(2,4-dimethylphenyl)methyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 644526
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: N1(C(=O)CCN(Cc2c(cc(cc2)C)C)CC1)Cc1c(F)cccc1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCN(C(=O)CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H25FN2O/c1-16-7-8-18(17(2)13-16)14-23-10-9-21(25)24(12-11-23)15-19-5-3-4-6-20(19)22/h3-8,13H,9-12,14-15H2,1-2H3
• InChIKey: UHUMCYYFCAPUAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethylphenyl)methyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2,4-dimethylphenyl)methyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(2,4-dimethylbenzyl)-4-(2-fluorobenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6297579
• LogD (pH = 7.4): 3.3784418
• Log P: 3.992541
• 摩尔折射率: 99.9427 cm^3
• 极化性: 37.99155 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.55
• LOG S: -2.76
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4