3-(4-chloro-1H-pyrazol-1-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one

• ChemBase编号: 518640
• 分子式: C11H16ClN3O3
• 平均质量: 273.71604
• 单一同位素质量: 273.08801907
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C11H16ClN3O3/c12-9-5-13-15(6-9)2-1-11(17)14-3-4-18-8-10(16)7-14/h5-6,10,16H,1-4,7-8H2
• InChIKey: QWRAQCAXXMHPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• 别名: 4-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48829406
• LogD (pH = 7.4): -0.48827955
• Log P: -0.48827928
• 摩尔折射率: 77.2028 cm^3
• 极化性: 25.70129 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.5
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3