5-acetyl-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]thiophene-3-carboxamide

• ChemBase编号: 596596
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: c1(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C19H21NO3S/c1-13(21)18-10-15(12-24-18)19(22)20-16-8-5-9-17(16)23-11-14-6-3-2-4-7-14/h2-4,6-7,10,12,16-17H,5,8-9,11H2,1H3,(H,20,22)/t16-,17-/m1/s1
• InChIKey: MLMQLMQKTYLBFM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.210717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.165489
• LogD (pH = 7.4): 3.165489
• Log P: 3.165489
• 摩尔折射率: 94.4643 cm^3
• 极化性: 36.18928 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.19
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6