N-cyclopropyl-3-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl}benzamide

• ChemBase编号: 617372
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(N[C@@H](Cc1ccccc1)CO)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: OC[C@@H](NS(=O)(=O)c1cccc(c1)C(=O)NC1CC1)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O4S/c22-13-17(11-14-5-2-1-3-6-14)21-26(24,25)18-8-4-7-15(12-18)19(23)20-16-9-10-16/h1-8,12,16-17,21-22H,9-11,13H2,(H,20,23)/t17-/m0/s1
• InChIKey: CPZRZKXZMQJJSS-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]sulfamoyl}benzamide
• 别名: 3-({[(1S)-1-benzyl-2-hydroxyethyl]amino}sulfonyl)-N-cyclopropylbenzamide

理论计算性质

JChem

• Acid pKa: 9.865389
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7256162
• LogD (pH = 7.4): 1.7243178
• Log P: 1.7256329
• 摩尔折射率: 99.629 cm^3
• 极化性: 38.98527 Å^3
• 极化表面积: 95.5 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: 3
• Log P: 1.91
• LOG S: -3.56
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7