1-hydroxy-S-(4-methoxyphenyl)-N-methyl-1-phenylpropane-2-sulfonamido

• ChemBase编号: 230099
• 分子式: C17H21NO4S
• 平均质量: 335.41794
• 单一同位素质量: 335.11912916
• SMILES: S(=O)(=O)(N(C(C(c1ccccc1)O)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(C(C(c1ccccc1)O)C)C
• InChI: InChI=1S/C17H21NO4S/c1-13(17(19)14-7-5-4-6-8-14)18(2)23(20,21)16-11-9-15(22-3)10-12-16/h4-13,17,19H,1-3H3
• InChIKey: FJJHJFMKTXZDTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-S-(4-methoxyphenyl)-N-methyl-1-phenylpropane-2-sulfonamido
• IUPAC传统名: 1-hydroxy-S-(4-methoxyphenyl)-N-methyl-1-phenylpropane-2-sulfonamido
• 别名: N-(2-Hydroxy-1-methyl-2-phenyl-ethyl)-4-methoxy-N-methyl-benzenesulfonamide

登记号

• MDL号: MFCD03152447
• PubChem SID: 164286009
• PubChem CID: 3805605

理论计算性质

• Acid pKa: 13.832511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3796706
• LogD (pH = 7.4): 2.3796704
• Log P: 2.3796706
• 摩尔折射率: 89.4664 cm^3
• 极化性: 35.697006 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.897

产品相关信息

• 纯度: 95%