3-methanesulfonamido-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 710875
• 分子式: C13H20N2O3S2
• 平均质量: 316.4395
• 单一同位素质量: 316.09153451
• SMILES: S(=O)(=O)(NCCC(=O)N(Cc1sc(cc1)C)CC=C)C
• Canonical SMILES: C=CCN(C(=O)CCNS(=O)(=O)C)Cc1ccc(s1)C
• InChI: InChI=1S/C13H20N2O3S2/c1-4-9-15(10-12-6-5-11(2)19-12)13(16)7-8-14-20(3,17)18/h4-6,14H,1,7-10H2,2-3H3
• InChIKey: RYRCYVALYPVNSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-methanesulfonamido-N-[(5-methylthiophen-2-yl)methyl]-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-[(methylsulfonyl)amino]-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.217843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0582964
• LogD (pH = 7.4): 1.0582387
• Log P: 1.0582973
• 摩尔折射率: 81.0847 cm^3
• 极化性: 31.80815 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.0
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7