4-{[(1R)-2-hydroxy-1-phenylethyl]sulfamoyl}-N-(propan-2-yl)benzamide

• ChemBase编号: 637571
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: S(=O)(=O)(N[C@H](c1ccccc1)CO)c1ccc(C(=O)NC(C)C)cc1
• Canonical SMILES: OC[C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C(=O)NC(C)C
• InChI: InChI=1S/C18H22N2O4S/c1-13(2)19-18(22)15-8-10-16(11-9-15)25(23,24)20-17(12-21)14-6-4-3-5-7-14/h3-11,13,17,20-21H,12H2,1-2H3,(H,19,22)/t17-/m0/s1
• InChIKey: ZLWPPGLOGMSZNM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R)-2-hydroxy-1-phenylethyl]sulfamoyl}-N-(propan-2-yl)benzamide
• IUPAC传统名: 4-{[(1R)-2-hydroxy-1-phenylethyl]sulfamoyl}-N-isopropylbenzamide
• 别名: 4-({[(1R)-2-hydroxy-1-phenylethyl]amino}sulfonyl)-N-isopropylbenzamide

理论计算性质

JChem

• Acid pKa: 9.866138
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7447735
• LogD (pH = 7.4): 1.7434772
• Log P: 1.7447902
• 摩尔折射率: 96.8302 cm^3
• 极化性: 37.867573 Å^3
• 极化表面积: 95.5 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: 2.07
• LOG S: -3.61
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6