N-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methanesulfonyl-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 327451
• 分子式: C15H20N2O5S
• 平均质量: 340.3947
• 单一同位素质量: 340.10929275
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC(=O)c2ccc(cc2)O)C)CCC1)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)C1CCCN1S(=O)(=O)C)C
• InChI: InChI=1S/C15H20N2O5S/c1-16(10-14(19)11-5-7-12(18)8-6-11)15(20)13-4-3-9-17(13)23(2,21)22/h5-8,13,18H,3-4,9-10H2,1-2H3
• InChIKey: IGBAGWFEMJIANM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methanesulfonyl-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methanesulfonyl-N-methylpyrrolidine-2-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-1-(methylsulfonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7292466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4256309
• LogD (pH = 7.4): -0.58862555
• Log P: -0.42309377
• 摩尔折射率: 84.7294 cm^3
• 极化性: 33.443893 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.63
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4