N-{1-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-1H-pyrazol-4-yl}thiophene-3-carboxamide

• ChemBase编号: 377601
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: C(=O)(Cn1ncc(c1)NC(=O)c1cscc1)N1OCCCC1
• Canonical SMILES: O=C(N1CCCCO1)Cn1ncc(c1)NC(=O)c1cscc1
• InChI: InChI=1S/C14H16N4O3S/c19-13(18-4-1-2-5-21-18)9-17-8-12(7-15-17)16-14(20)11-3-6-22-10-11/h3,6-8,10H,1-2,4-5,9H2,(H,16,20)
• InChIKey: QTOZBVIMXDILGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-1H-pyrazol-4-yl}thiophene-3-carboxamide
• IUPAC传统名: N-{1-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]pyrazol-4-yl}thiophene-3-carboxamide
• 别名: N-{1-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-1H-pyrazol-4-yl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.242747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94870895
• LogD (pH = 7.4): 0.94872504
• Log P: 0.9487259
• 摩尔折射率: 94.1921 cm^3
• 极化性: 30.75069 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.67
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4