2-[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 842136
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: c1(nonc1C)C(=O)NCC(=O)N(Cc1sc(cc1)C)CC=C
• Canonical SMILES: C=CCN(C(=O)CNC(=O)c1nonc1C)Cc1ccc(s1)C
• InChI: InChI=1S/C15H18N4O3S/c1-4-7-19(9-12-6-5-10(2)23-12)13(20)8-16-15(21)14-11(3)17-22-18-14/h4-6H,1,7-9H2,2-3H3,(H,16,21)
• InChIKey: PEAKUXIUPNTSPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)formamido]-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-(2-{allyl[(5-methyl-2-thienyl)methyl]amino}-2-oxoethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.672865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2864857
• LogD (pH = 7.4): 1.2864654
• Log P: 1.2864859
• 摩尔折射率: 88.0449 cm^3
• 极化性: 32.194454 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.93
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7