6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 340294
• 分子式: C25H27FN4O4
• 平均质量: 466.5046832
• 单一同位素质量: 466.20163358
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2c(F)cccc2)Cc2ccc(cc2)OC)n(ncc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1ccnn1C
• InChI: InChI=1S/C25H27FN4O4/c1-28-23(11-12-27-28)25(32)30-15-21(34-17-19-5-3-4-6-22(19)26)14-29(24(31)16-30)13-18-7-9-20(33-2)10-8-18/h3-12,21H,13-17H2,1-2H3
• InChIKey: ZIMJZDXMWFMVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.386826
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.012721
• LogD (pH = 7.4): 2.0127356
• Log P: 2.0127358
• 摩尔折射率: 136.0604 cm^3
• 极化性: 47.214676 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.27
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6