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

• ChemBase编号: 830351
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(c(nn(c1C)CCC(=O)N1CC(COCC1)CO)C)C(=O)C
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H25N3O4/c1-11-16(13(3)21)12(2)19(17-11)5-4-15(22)18-6-7-23-10-14(8-18)9-20/h14,20H,4-10H2,1-3H3
• InChIKey: PDKUMXUOZOUDPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.041129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2103553
• LogD (pH = 7.4): -1.2097341
• Log P: -1.2097262
• 摩尔折射率: 97.4292 cm^3
• 极化性: 32.83715 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.83
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5