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

• ChemBase编号: 399367
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CC=C)c(onc1CC)C
• Canonical SMILES: C=CCN(C(=O)c1c(C)onc1CC)Cc1ccc(s1)C
• InChI: InChI=1S/C16H20N2O2S/c1-5-9-18(10-13-8-7-11(3)21-13)16(19)15-12(4)20-17-14(15)6-2/h5,7-8H,1,6,9-10H2,2-4H3
• InChIKey: MOQVBWVLABUBAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6817093
• LogD (pH = 7.4): 3.681716
• Log P: 3.6817162
• 摩尔折射率: 86.4614 cm^3
• 极化性: 31.668144 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.61
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6