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

• ChemBase编号: 230081
• 分子式: C17H21NO3S
• 平均质量: 319.41854
• 单一同位素质量: 319.12421454
• SMILES: S(=O)(=O)(N(C(C(c1ccccc1)O)C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(C(C(c1ccccc1)O)C)C
• InChI: InChI=1S/C17H21NO3S/c1-13-9-11-16(12-10-13)22(20,21)18(3)14(2)17(19)15-7-5-4-6-8-15/h4-12,14,17,19H,1-3H3
• InChIKey: BCQWVSGYTQLPNS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03152445
• PubChem SID: 164285991
• PubChem CID: 3456923

理论计算性质

• Acid pKa: 13.832511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0507634
• LogD (pH = 7.4): 3.0507631
• Log P: 3.0507634
• 摩尔折射率: 88.0444 cm^3
• 极化性: 34.93657 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.227

产品相关信息

• 纯度: 95%