1-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 662950
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(scc(c1)CN1CC(Cn2nccc2)OCCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C16H21N3O2S/c1-13(20)16-8-14(12-22-16)9-18-5-3-7-21-15(10-18)11-19-6-2-4-17-19/h2,4,6,8,12,15H,3,5,7,9-11H2,1H3
• InChIKey: WQWHHWUKCQHGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.054312006
• LogD (pH = 7.4): 1.3840674
• Log P: 1.5159788
• 摩尔折射率: 98.4959 cm^3
• 极化性: 33.44911 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.89
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5