2-[N-(3-methylphenyl)methanesulfonamido]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 583337
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: S(=O)(=O)(N(CC(=O)N(CC#C)CC=C)c1cc(ccc1)C)C
• Canonical SMILES: C=CCN(C(=O)CN(S(=O)(=O)C)c1cccc(c1)C)CC#C
• InChI: InChI=1S/C16H20N2O3S/c1-5-10-17(11-6-2)16(19)13-18(22(4,20)21)15-9-7-8-14(3)12-15/h1,6-9,12H,2,10-11,13H2,3-4H3
• InChIKey: VLSJHJXQEWJTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(3-methylphenyl)methanesulfonamido]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-[N-(3-methylphenyl)methanesulfonamido]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• 别名: N-allyl-2-[(3-methylphenyl)(methylsulfonyl)amino]-N-prop-2-yn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.723867
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1612082
• LogD (pH = 7.4): 1.1612082
• Log P: 1.1612082
• 摩尔折射率: 87.1222 cm^3
• 极化性: 33.84855 Å^3
• 极化表面积: 57.69 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: 2.66
• LOG S: -3.81
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7