2-[(3-chlorophenyl)methyl]-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 531921
• 分子式: C20H21ClN2O3S
• 平均质量: 404.91034
• 单一同位素质量: 404.09614122
• SMILES: n1c(oc2c1ccc(C(=O)N[C@@H](CCSC)CO)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: CSCC[C@H](NC(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)CO
• InChI: InChI=1S/C20H21ClN2O3S/c1-27-8-7-16(12-24)22-20(25)14-5-6-17-18(11-14)26-19(23-17)10-13-3-2-4-15(21)9-13/h2-6,9,11,16,24H,7-8,10,12H2,1H3,(H,22,25)/t16-/m0/s1
• InChIKey: SEMMCEABWRNQSQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.420923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3335297
• LogD (pH = 7.4): 3.3335323
• Log P: 3.3335323
• 摩尔折射率: 108.4654 cm^3
• 极化性: 42.766685 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -5.9
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7