N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 324984
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](Cc2ccccc2)CO)cc(c1C)C)N
• Canonical SMILES: OC[C@@H](NC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)Cc1ccccc1
• InChI: InChI=1S/C18H22N2O4S/c1-12-8-15(10-17(13(12)2)25(19,23)24)18(22)20-16(11-21)9-14-6-4-3-5-7-14/h3-8,10,16,21H,9,11H2,1-2H3,(H,20,22)(H2,19,23,24)/t16-/m0/s1
• InChIKey: PHCWILAWNDMXCQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-[(1S)-1-benzyl-2-hydroxyethyl]-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.178168
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.063227
• LogD (pH = 7.4): 2.0625944
• Log P: 2.063235
• 摩尔折射率: 97.6035 cm^3
• 极化性: 37.721226 Å^3
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.4
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 6