6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 687104
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: N1(C(=O)CN(CC(C1)OCc1c(F)cccc1)Cc1ncccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)Cc1ccccn1
• InChI: InChI=1S/C26H28FN3O3/c1-32-23-11-9-20(10-12-23)14-30-17-24(33-19-21-6-2-3-8-25(21)27)16-29(18-26(30)31)15-22-7-4-5-13-28-22/h2-13,24H,14-19H2,1H3
• InChIKey: QFTNXIGJVBCMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-(2-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

Provided by Chembridge

• Log P: 4.46
• LOG S: -2.14
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 124.2713 cm^3
• 极化性: 48.210075 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.83749
• LogD (pH = 7.4): 3.16578
• Log P: 3.1720784