2-benzyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 567834
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O3S/c1-13-7-16(26-23-13)9-15-10-25-11-17(15)22-20(24)18-12-27-19(21-18)8-14-5-3-2-4-6-14/h2-7,12,15,17H,8-11H2,1H3,(H,22,24)/t15-,17+/m1/s1
• InChIKey: YSFFILFLSVCPPH-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.633129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2685351
• LogD (pH = 7.4): 2.2685416
• Log P: 2.2685416
• 摩尔折射率: 102.8196 cm^3
• 极化性: 38.86005 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.41
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6