N-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 847591
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: n1c(CC(=O)N[C@@H](C(c2ccccc2)(c2ccccc2)O)C)csc1C
• Canonical SMILES: O=C(N[C@@H](C(c1ccccc1)(c1ccccc1)O)C)Cc1csc(n1)C
• InChI: InChI=1S/C21H22N2O2S/c1-15(22-20(24)13-19-14-26-16(2)23-19)21(25,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,14-15,25H,13H2,1-2H3,(H,22,24)/t15-/m1/s1
• InChIKey: JBLFUVNDAADGBV-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(1R)-2-hydroxy-1-methyl-2,2-diphenylethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.821097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.214313
• LogD (pH = 7.4): 3.215652
• Log P: 3.2156708
• 摩尔折射率: 103.0587 cm^3
• 极化性: 40.069977 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.41
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6