4-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 414281
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1n[nH]c(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3O3/c1-10-14(11-2-4-12(17)5-3-11)18-19-15(10)16(22)20-6-7-23-9-13(21)8-20/h2-5,13,21H,6-9H2,1H3,(H,18,19)
• InChIKey: MZEYHKDCQJWNCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-1,4-oxazepan-6-ol
• 别名: 4-{[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl]carbonyl}-1,4-oxazepan-6-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.03
• 极化表面积: 78.45 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.578275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.797128
• LogD (pH = 7.4): 1.7971016
• Log P: 1.7971298
• 摩尔折射率: 88.1419 cm^3
• 极化性: 34.360264 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2