N-[2-(N-methylmethanesulfonamido)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 667059
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(N(CCNC(=O)c1ccc(OCC(=C)C)cc1)C)C
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N2O4S/c1-12(2)11-21-14-7-5-13(6-8-14)15(18)16-9-10-17(3)22(4,19)20/h5-8H,1,9-11H2,2-4H3,(H,16,18)
• InChIKey: LQKXQUDKXYGXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 15.043942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6050794
• LogD (pH = 7.4): 0.60507965
• Log P: 0.60507965
• 摩尔折射率: 85.8323 cm^3
• 极化性: 33.67066 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.18
• LOG S: -3.44
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7