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

• ChemBase编号: 564170
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(C(=O)CCN(Cc2ccc(cc2)OCC)CC1)Cc1ccc(F)cc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(=O)N(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O2/c1-2-26-20-9-5-17(6-10-20)15-23-12-11-21(25)24(14-13-23)16-18-3-7-19(22)8-4-18/h3-10H,2,11-16H2,1H3
• InChIKey: PDGWBNAECQAZEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2460539
• LogD (pH = 7.4): 2.8512604
• Log P: 3.164835
• 摩尔折射率: 101.0721 cm^3
• 极化性: 38.821857 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -2.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4