4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 507711
• 分子式: C32H35FN4O3
• 平均质量: 542.6437032
• 单一同位素质量: 542.26931922
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C32H35FN4O3/c1-24-30(32(39)37(34(24)2)28-14-7-4-8-15-28)21-35-19-29(40-23-26-12-9-13-27(33)18-26)20-36(31(38)22-35)17-16-25-10-5-3-6-11-25/h3-15,18,29H,16-17,19-23H2,1-2H3
• InChIKey: OCWSCAZBSMOXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-6-[(3-fluorobenzyl)oxy]-1-(2-phenylethyl)-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): 2.5051136
• LogD (pH = 7.4): 3.7720013
• Log P: 3.8824666
• 摩尔折射率: 154.9169 cm^3
• 极化性: 59.00248 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.91
• 极化表面积: 59.71 Å^2
• 可自由旋转的化学键: 9