1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 771834
• 分子式: C26H26F3N3O3
• 平均质量: 485.4981496
• 单一同位素质量: 485.19262637
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C26H26F3N3O3/c1-34-20-6-4-18(5-7-20)12-32-14-21(35-17-19-3-2-10-30-11-19)13-31(16-25(32)33)15-22-23(27)8-9-24(28)26(22)29/h2-11,21H,12-17H2,1H3
• InChIKey: BKSXONNBBIGCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-4-(2,3,6-trifluorobenzyl)-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): 3.225634
• LogD (pH = 7.4): 3.3739243
• Log P: 3.3760104
• 摩尔折射率: 125.2263 cm^3
• 极化性: 47.618416 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: 4.67
• LOG S: -2.28
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7