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

• ChemBase编号: 624465
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H22N2O3S/c1-3-4-15-7-13(10-23-15)17(20)18-16-9-21-8-12(16)6-14-5-11(2)19-22-14/h5,7,10,12,16H,3-4,6,8-9H2,1-2H3,(H,18,20)/t12-,16+/m1/s1
• InChIKey: VAWREMPWZHJMSV-WBMJQRKESA-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]-5-propylthiophene-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-propylthiophene-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5-propylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.182725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5819287
• LogD (pH = 7.4): 2.581934
• Log P: 2.581934
• 摩尔折射率: 90.1077 cm^3
• 极化性: 33.83395 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 2.36
• LOG S: -3.65
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6