2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one

• ChemBase编号: 436222
• 分子式: C11H16ClN3O3
• 平均质量: 273.71604
• 单一同位素质量: 273.08801907
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C11H16ClN3O3/c1-8-10(12)5-15(13-8)6-11(17)14-2-3-18-7-9(16)4-14/h5,9,16H,2-4,6-7H2,1H3
• InChIKey: ZFZKSLFAMVSVBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)ethanone
• 别名: 4-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5940615
• LogD (pH = 7.4): -0.5939237
• Log P: -0.59392184
• 摩尔折射率: 77.0949 cm^3
• 极化性: 25.628538 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.75
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2