4-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 787011
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H25N3O3/c1-14-17(11-20-8-9-24-13-15(10-20)12-22)18(23)21(19(14)2)16-6-4-3-5-7-16/h3-7,15,22H,8-13H2,1-2H3
• InChIKey: KLRGRDHQZRJTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3091407
• LogD (pH = 7.4): -0.5418634
• Log P: 0.1876811
• 摩尔折射率: 94.1996 cm^3
• 极化性: 35.899666 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.21
• 极化表面积: 59.63 Å^2
• 可自由旋转的化学键: 4