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

• ChemBase编号: 732898
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N1(C(=O)CCN(Cc2c(OC)cccc2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1CN1CCN(C(=O)CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O2/c1-25-19-5-3-2-4-17(19)15-22-11-10-20(24)23(13-12-22)14-16-6-8-18(21)9-7-16/h2-9H,10-15H2,1H3
• InChIKey: JNQXELJXHIICMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-[(2-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-1-(2-methoxybenzyl)-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): 1.0442439
• LogD (pH = 7.4): 2.569687
• Log P: 2.808027
• 摩尔折射率: 96.3235 cm^3
• 极化性: 36.981987 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -1.85
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4