4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 646828
• 分子式: C26H27F2N3O3
• 平均质量: 467.5076864
• 单一同位素质量: 467.20204818
• SMILES: N1(C(=O)CN(Cc2c(c(F)ccc2)F)CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)Cc1ccccn1)Cc1cccc(c1F)F
• InChI: InChI=1S/C26H27F2N3O3/c1-33-22-9-4-6-19(12-22)18-34-23-15-30(13-20-7-5-10-24(27)26(20)28)17-25(32)31(16-23)14-21-8-2-3-11-29-21/h2-12,23H,13-18H2,1H3
• InChIKey: IUPBLHWUCGJYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(2,3-difluorophenyl)methyl]-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-(2,3-difluorobenzyl)-6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0069077
• LogD (pH = 7.4): 3.3093843
• Log P: 3.3147802
• 摩尔折射率: 124.4877 cm^3
• 极化性: 47.895683 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -2.98
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7