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

• ChemBase编号: 434816
• 分子式: C17H17N3O3S2
• 平均质量: 375.46518
• 单一同位素质量: 375.07113342
• SMILES: c1(nc(sc1)c1sccc1)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)c1cccs1
• InChI: InChI=1S/C17H17N3O3S2/c1-10-5-12(23-20-10)6-11-7-22-8-13(11)18-16(21)14-9-25-17(19-14)15-3-2-4-24-15/h2-5,9,11,13H,6-8H2,1H3,(H,18,21)/t11-,13+/m1/s1
• InChIKey: LDTLKDMIHCOBHB-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.784254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.11305
• LogD (pH = 7.4): 2.1130552
• Log P: 2.1130555
• 摩尔折射率: 105.6485 cm^3
• 极化性: 36.51041 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.38
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5