4-ethyl-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methylthiophene-3-carboxamide

• ChemBase编号: 556477
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: c1(C(=O)NC2CC(=O)N(C2)Cc2cc(F)ccc2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H21FN2O2S/c1-3-16-12(2)25-11-17(16)19(24)21-15-8-18(23)22(10-15)9-13-5-4-6-14(20)7-13/h4-7,11,15H,3,8-10H2,1-2H3,(H,21,24)
• InChIKey: HNWLCRBIXGDSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methylthiophene-3-carboxamide
• IUPAC传统名: 4-ethyl-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methylthiophene-3-carboxamide
• 别名: 4-ethyl-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-5-methylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.420119
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5426776
• LogD (pH = 7.4): 3.5426776
• Log P: 3.5426776
• 摩尔折射率: 96.7672 cm^3
• 极化性: 36.17201 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.44
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5