4-methanesulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 441214
• 分子式: C17H19NO3S2
• 平均质量: 349.46766
• 单一同位素质量: 349.08063547
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2sc(cc2)C)CC=C)cc1)C
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)S(=O)(=O)C)Cc1ccc(s1)C
• InChI: InChI=1S/C17H19NO3S2/c1-4-11-18(12-15-8-5-13(2)22-15)17(19)14-6-9-16(10-7-14)23(3,20)21/h4-10H,1,11-12H2,2-3H3
• InChIKey: ZSEQQTWRXGDOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 4-methanesulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-4-(methylsulfonyl)-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 19.669508
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1260118
• LogD (pH = 7.4): 3.1260118
• Log P: 3.1260118
• 摩尔折射率: 94.6549 cm^3
• 极化性: 36.283604 Å^3
• 极化表面积: 54.45 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: 2.49
• LOG S: -3.88
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 6