6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 355285
• 分子式: C27H31FN4O4
• 平均质量: 494.5578432
• 单一同位素质量: 494.23293371
• SMILES: N1(C(=O)CN(C(=O)CCc2cn(nc2)C)CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C27H31FN4O4/c1-30-14-21(13-29-30)9-12-26(33)32-17-24(36-19-22-5-3-4-6-25(22)28)16-31(27(34)18-32)15-20-7-10-23(35-2)11-8-20/h3-8,10-11,13-14,24H,9,12,15-19H2,1-2H3
• InChIKey: XFXGKHMDVJKMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.401354
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5173655
• LogD (pH = 7.4): 2.5174675
• Log P: 2.5174687
• 摩尔折射率: 144.8353 cm^3
• 极化性: 51.083847 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.52
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8