4-[(4-methanesulfonylphenyl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 579836
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(c1ccc(CN2CC(Cn3nccc3)OCCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H23N3O3S/c1-24(21,22)17-6-4-15(5-7-17)12-19-9-3-11-23-16(13-19)14-20-10-2-8-18-20/h2,4-8,10,16H,3,9,11-14H2,1H3
• InChIKey: ZWRWAMRAHDHMJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methanesulfonylphenyl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(4-methanesulfonylphenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[4-(methylsulfonyl)benzyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20176536
• LogD (pH = 7.4): 0.86528414
• Log P: 0.8857584
• 摩尔折射率: 105.2068 cm^3
• 极化性: 37.016033 Å^3
• 极化表面积: 64.43 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: 0
• Log P: 0.85
• LOG S: -1.47
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5