3-chloro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}thiophene-2-carboxamide

• ChemBase编号: 374424
• 分子式: C16H14ClFN2O2S
• 平均质量: 352.8109632
• 单一同位素质量: 352.0448546
• SMILES: c1(C(=O)NC2CC(=O)N(C2)Cc2cc(F)ccc2)c(ccs1)Cl
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1sccc1Cl
• InChI: InChI=1S/C16H14ClFN2O2S/c17-13-4-5-23-15(13)16(22)19-12-7-14(21)20(9-12)8-10-2-1-3-11(18)6-10/h1-6,12H,7-9H2,(H,19,22)
• InChIKey: LTUKEOSXLRFVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}thiophene-2-carboxamide
• 别名: 3-chloro-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0828705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6753109
• LogD (pH = 7.4): 2.6753101
• Log P: 2.6753109
• 摩尔折射率: 86.6576 cm^3
• 极化性: 32.810436 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.4
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4