N-(2-methanesulfonamidoethyl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 471110
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: S(=O)(=O)(NCCNC(=O)c1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C14H20N2O4S/c1-11(2)10-20-13-7-5-4-6-12(13)14(17)15-8-9-16-21(3,18)19/h4-7,16H,1,8-10H2,2-3H3,(H,15,17)
• InChIKey: YNTCVEAHUBKWAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonamidoethyl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-(2-methanesulfonamidoethyl)-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-{2-[(methylsulfonyl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.523757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38140318
• LogD (pH = 7.4): 0.3813747
• Log P: 0.38140363
• 摩尔折射率: 80.9356 cm^3
• 极化性: 31.840063 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.95
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7