5-{1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl}-N-(2-hydroxyethyl)thiophene-2-carboxamide

• ChemBase编号: 514521
• 分子式: C19H21FN2O3S
• 平均质量: 376.4450432
• 单一同位素质量: 376.12569176
• SMILES: N1(C(=O)Cc2ccc(F)cc2)C(c2sc(C(=O)NCCO)cc2)CCC1
• Canonical SMILES: OCCNC(=O)c1ccc(s1)C1CCCN1C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O3S/c20-14-5-3-13(4-6-14)12-18(24)22-10-1-2-15(22)16-7-8-17(26-16)19(25)21-9-11-23/h3-8,15,23H,1-2,9-12H2,(H,21,25)
• InChIKey: SBUPMOGOSVXKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl}-N-(2-hydroxyethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(4-fluorophenyl)acetyl]pyrrolidin-2-yl}-N-(2-hydroxyethyl)thiophene-2-carboxamide
• 别名: 5-{1-[(4-fluorophenyl)acetyl]-2-pyrrolidinyl}-N-(2-hydroxyethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.910788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0136783
• LogD (pH = 7.4): 2.0136783
• Log P: 2.0136783
• 摩尔折射率: 97.9628 cm^3
• 极化性: 36.99742 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.86
• LOG S: -4.38
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6