3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 773226
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H23N3O3/c1-10-13(11(2)16-15-10)3-4-14(19)17-5-6-20-9-12(7-17)8-18/h12,18H,3-9H2,1-2H3,(H,15,16)
• InChIKey: BXLKXDFHAFVJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: {4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.967403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5271557
• LogD (pH = 7.4): -0.5237722
• Log P: -0.52372885
• 摩尔折射率: 76.935 cm^3
• 极化性: 29.06774 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 0.14
• LOG S: -2.68
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4