5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 405285
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(c2cc(no2)C(=O)N(Cc2sc(cc2)C)CC=C)c(n(nc1)C)C
• Canonical SMILES: C=CCN(C(=O)c1noc(c1)c1cnn(c1C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H20N4O2S/c1-5-8-22(11-14-7-6-12(2)25-14)18(23)16-9-17(24-20-16)15-10-19-21(4)13(15)3/h5-7,9-10H,1,8,11H2,2-4H3
• InChIKey: NSCUGYVURRIVTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)-1,2-oxazole-3-carboxamide
• 别名: N-allyl-5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(5-methyl-2-thienyl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2306592
• LogD (pH = 7.4): 3.2307458
• Log P: 3.230747
• 摩尔折射率: 110.7881 cm^3
• 极化性: 37.58896 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6