N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 714020
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C16H17N3O3S/c1-9-4-11(22-19-9)5-10-7-21-8-14(10)18-16(20)13-6-15-12(17-13)2-3-23-15/h2-4,6,10,14,17H,5,7-8H2,1H3,(H,18,20)/t10-,14+/m1/s1
• InChIKey: APEQKEPDJVCCMA-YGRLFVJLSA-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]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.844227
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1717825
• LogD (pH = 7.4): 1.1704376
• Log P: 1.1718051
• 摩尔折射率: 86.6745 cm^3
• 极化性: 33.56247 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.14
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 4