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

• ChemBase编号: 675241
• 分子式: C33H38N4O4
• 平均质量: 554.67922
• 单一同位素质量: 554.28930572
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C33H38N4O4/c1-25-31(33(39)37(34(25)2)28-14-8-5-9-15-28)22-35-20-30(41-24-27-13-10-16-29(19-27)40-3)21-36(32(38)23-35)18-17-26-11-6-4-7-12-26/h4-16,19,30H,17-18,20-24H2,1-3H3
• InChIKey: HVFZJSJAUNSXOI-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-methoxyphenyl)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-methoxyphenyl)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-methoxybenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1720705
• LogD (pH = 7.4): 3.4636858
• Log P: 3.5820932
• 摩尔折射率: 161.1637 cm^3
• 极化性: 61.871475 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.31
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 9