4-[(2-fluorophenyl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one

• ChemBase编号: 855686
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: N1(C(=O)CCN(CC1)CCCc1ccccc1)Cc1c(F)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1F)CCCc1ccccc1
• InChI: InChI=1S/C21H25FN2O/c22-20-11-5-4-10-19(20)17-24-16-15-23(14-12-21(24)25)13-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11H,6,9,12-17H2
• InChIKey: JHZGVMGHEVDKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one
• 别名: 4-(2-fluorobenzyl)-1-(3-phenylpropyl)-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): 1.0910214
• LogD (pH = 7.4): 2.8648388
• Log P: 3.698928
• 摩尔折射率: 99.2163 cm^3
• 极化性: 38.07301 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.24
• LOG S: -2.94
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6