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

• ChemBase编号: 838321
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: c1(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C19H23NO3S/c1-22-13-15-10-11-18(24-15)19(21)20-16-8-5-9-17(16)23-12-14-6-3-2-4-7-14/h2-4,6-7,10-11,16-17H,5,8-9,12-13H2,1H3,(H,20,21)/t16-,17-/m1/s1
• InChIKey: BYFNVAXCSKFANB-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6160576
• LogD (pH = 7.4): 3.6160574
• Log P: 3.6160576
• 摩尔折射率: 95.4127 cm^3
• 极化性: 36.81271 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.36
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7