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

• ChemBase编号: 649679
• 分子式: C14H17N3O5S2
• 平均质量: 371.43188
• 单一同位素质量: 371.06096266
• SMILES: c1(c(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)scc1)S(=O)(=O)N
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C14H17N3O5S2/c1-8-4-10(22-17-8)5-9-6-21-7-11(9)16-14(18)13-12(2-3-23-13)24(15,19)20/h2-4,9,11H,5-7H2,1H3,(H,16,18)(H2,15,19,20)/t9-,11+/m1/s1
• InChIKey: CWNWYKDLVBLZPI-KOLCDFICSA-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]-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-sulfamoylthiophene-2-carboxamide
• 别名: 3-(aminosulfonyl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.979126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21472685
• LogD (pH = 7.4): -0.22458854
• Log P: -0.21459389
• 摩尔折射率: 87.8684 cm^3
• 极化性: 33.889194 Å^3
• 极化表面积: 124.52 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: 6
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.38
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 5